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| CAS Number | 83-67-0 |
| Catalog Number | AG008ILS(AGN-PC-0WAFD1) |
| Chemical Name | Theobromine |
| EC Number | 201-494-2 |
| FEMA Number | 3591 |
| IUPAC Name | 3,7-dimethylpurine-2,6-dione |
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChI Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| MDL Number | MFCD00022830 |
| Molecular Formula | C7H8N4O2 |
| Molecular Weight | 180.1640 |
| SMILES | CN1C(NC(C=2N(C=NC12)C)=O)=O |
| UNII | OBD445WZ5P |
| Synonyms | Theobromine,
theobromine,
83-67-0,
3,7-Dimethylxanthine,
Diurobromine,
Teobromin,
Theosalvose,
Theostene,
Santheose,
Thesodate,
Thesal,
3,7-dimethylpurine-2,6-dione,
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione,
Theobromin,
Xanthine, 3,7-dimethyl-,
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione,
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-,
SC 15090,
2,6-Dihydroxy-3,7-dimethylpurine,
Theobromine (natural),
UNII-OBD445WZ5P,
NSC 5039,
7-Dimethylxanthine,
2,6-Dihydroxy-3,7-dimethyl-purine,
MFCD00022830,
BRN 0016464,
FEMA No. 3591,
CCRIS 2350,
HSDB 7332,
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione,
EINECS 201-494-2,
CHEMBL1114,
OBD445WZ5P,
CHEBI:28946,
NSC5039,
YAPQBXQYLJRXSA-UHFFFAOYSA-N,
Theobromine, 99%,
CAS-83-67-0,
NCGC00016023-11,
DSSTox_CID_6132,
3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione,
3,7-dimethyl-1,3,7-trihydropurine-2,6-dione,
DSSTox_RID_78030,
DSSTox_GSID_26132,
Theobromine [BAN],
SR-01000000069,
Theobromine [INN:BAN:NF],
Xantheose,
paraxanthine;,
Theobromine;,
Cocoa Theobromine,
Prestwick_1054,
Theobromine(20%),
3,7-dimethylxanthin,
3,7-dimethyl xanthine,
Spectrum_000053,
3, 7-Dimethylxanthine,
3,7-Dimethyl-xanthine,
Prestwick0_000874,
Prestwick1_000874,
Prestwick2_000874,
Prestwick3_000874,
Spectrum2_000985,
Spectrum3_000279,
Spectrum4_000403,
Spectrum5_001387,
Lopac-T-4500,
ACMC-209pt0,
AC1L1KC8,
SCHEMBL3184,
Theobromine, >=98.0%,
Lopac0_001187,
BSPBio_000947,
BSPBio_001758,
KBioGR_000666,
KBioSS_000433,
5-26-13-00553 (Beilstein Handbook Reference),
KSC491G3F,
MLS000028407,
ARONIS24350,
DivK1c_000611,
SPECTRUM1500649,
SPBio_001049,
SPBio_002868,
AC1Q3Z26,
BPBio1_001043,
ZINC2151,
Theobromine, analytical standard,
DTXSID9026132,
CTK3J1332,
HMS501O13,
KBio1_000611,
KBio2_000433,
KBio2_003001,
KBio2_005569,
KBio3_001258,
YAPQBXQYLJRXSA-UHFFFAOYSA-,
NINDS_000611,
HMS1570P09,
HMS1921O13,
HMS2092G04,
HMS2097P09,
HMS3263N15,
HMS3714P09,
Pharmakon1600-01500649,
Theobromine(3,7-Dimethylxanthine),
EBD26471,
HY-N0138,
NSC-5039,
Theobromine 0.1 mg/ml in Methanol,
Theobromine (3,7-Dimethylxanthine),
Theobromine, >=98.0% (HPLC),
Tox21_110284,
Tox21_300016,
Tox21_501187,
ANW-37714,
BBL034679,
BDBM50014260,
CCG-40078,
NSC757407,
PDSP1_001017,
PDSP2_001001,
s2368,
SBB012378,
STL419465,
AKOS000121558,
Tox21_110284_1,
5-26-13-00553 (Beilstein),
CS-7972,
DB01412,
LP01187,
LS-1828,
LS00156,
MCULE-3914097400,
NE10843,
NSC-757407,
SDCCGMLS-0002875.P003,
IDI1_000611,
NCGC00016023-01,
NCGC00016023-02,
NCGC00016023-03,
NCGC00016023-04,
NCGC00016023-05,
NCGC00016023-06,
NCGC00016023-07,
NCGC00016023-08,
NCGC00016023-09,
NCGC00016023-10,
NCGC00016023-12,
NCGC00016023-13,
NCGC00016023-14,
NCGC00016023-15,
NCGC00016023-17,
NCGC00016023-18,
NCGC00024123-03,
NCGC00024123-04,
NCGC00024123-05,
NCGC00024123-06,
NCGC00024123-07,
NCGC00024123-08,
NCGC00179030-01,
NCGC00179030-02,
NCGC00253943-01,
NCGC00261872-01,
WLN: T56 BN DN FNVMVJ B1 F1,
AC-11381,
AN-42268,
AS-13904,
BC003475,
Q815,
SC-06911,
SC-90343,
SMR000058357,
ST069337,
SY048379,
ZB000492,
SBI-0051154.P003,
1H-Purine-2, 3,7-dihydro-3,7-dimethyl-,
AB00052141,
EU-0101187,
FT-0660435,
N1573,
MFCD00022830 (98%),
7129-EP2269610A2,
7129-EP2277848A1,
7129-EP2277867A2,
7129-EP2280003A2,
7129-EP2284160A1,
7129-EP2289510A1,
7129-EP2295409A1,
7129-EP2298772A1,
7129-EP2301937A1,
7129-EP2305677A1,
7129-EP2305682A1,
7129-EP2308839A1,
7129-EP2308840A1,
7129-EP2308879A1,
7129-EP2311842A2,
7129-EP2314590A1,
7129-EP2314593A1,
7129-EP2316457A1,
7129-EP2316458A1,
7129-EP2316825A1,
7129-EP2316826A1,
7129-EP2316827A1,
7129-EP2316828A1,
C07480,
T 4500,
59621-EP2308852A1,
AB00052141_12,
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #,
I14-9714,
Q-100848,
SR-01000000069-2,
SR-01000000069-4,
SR-01000000069-7,
SR-01000000069-8,
SR-01000000069-9,
3,7-DIMETHYL-3,7-DIHYDRO-PURINE-2,6-DIONE,
BRD-K34888156-001-08-8,
CEC63CCA-3B4B-4F4F-92C1-1789DF3C880A,
SR-01000000069-10,
Z56347209,
1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI),
Theobromine, European Pharmacopoeia (EP) Reference Standard,
Theobromine, Pharmaceutical Secondary Standard; Certified Reference Material,
Theobromine solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material,
37T,
InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13),
caffeic acid,
theobromin-,
Xanthine,7-dimethyl-,
D0I0DS,
C7H8N4O2,
CID5429,
C7-H8-N4-O2,
c1095,
ACN-047108,
CS-O-02432,
3,7-Dimethyl-(1H,3H)-purin-2,6-dion,
T0178,
A10925,
D013805,
519-41-5,
331-39-5,
|
| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.167g/mol |
| Monoisotopic Mass | 180.065g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
| Symbol: | |
| Hazard Class | |
| Hazard statements | H302 |
| Packing Group | |
| Precautionary statements | P301+P312+P330 |
| UN Code | \N |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
| Molecular Weight: | ||
| Quantity: |
| Test: | Result: |

