![Chemical structure of 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid, CAS 96-83-3](https://api.angenesci.com/structure/2625/96-83-3.png)
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| CAS Number | 96-83-3 |
| Catalog Number | AG003R10(AGN-PC-0W6HMM) |
| Chemical Name | 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid |
| EC Number | 202-539-9 |
| IUPAC Name | 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid |
| InChI | InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) |
| InChI Key | OIRFJRBSRORBCM-UHFFFAOYSA-N |
| MDL Number | MFCD00038687 |
| Molecular Formula | C11H12I3NO2 |
| Molecular Weight | 570.9319 |
| SMILES | CCC(Cc1c(cc(c(c1I)N)I)I)C(=O)O |
| Synonyms | Acid, Iodopanoic,
Acid, Iopanoic,
Cholevid,
Iodopanoic Acid,
Iopagnost,
Iopanoic Acid,
Polognost,
Telepaque,
IOPANOIC ACID,
Iodopanoic acid,
96-83-3,
Telepaque,
Cholevid,
Iopagnost,
Polognost,
Iopanoicum,
iopanic acid,
Jopanoic acid,
Bilijodon,
Choladine,
Cistobil,
Colepax,
Copanoic,
Jopagnost,
2-(3-Amino-2,4,6-triiodobenzyl)butyric acid,
Teletrast,
Acidum iopanoicum,
2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid,
Iodopanic acid,
NSC 41706,
Acide iopanoique [French],
Acide iopanoique [INN-French],
Acido iopanoico [INN-Spanish],
Acidum iopanoicum [INN-Latin],
Acido iopanoico [Latin,Spanish],
HSDB 3345,
WIN 2011,
EINECS 202-539-9,
BRN 2220381,
3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid,
2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid,
3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid,
3-Amino-alpha-ethyl-2,4,6-triiodobenzenepropanoic acid,
CHEBI:5951,
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-,
OIRFJRBSRORBCM-UHFFFAOYSA-N,
2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid,
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid,
Hydrocinnamic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-,
Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-,
beta-(3-Amino-2,4,6-triiodophenyl)-alpha-ethylpropionic acid,
DSSTox_CID_3159,
DSSTox_RID_76897,
DSSTox_GSID_23159,
W-100130,
(pm)-3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid,
Acido iopanoico,
Acide iopanoique,
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (+-)-,
SR-05000001877,
3-[3-Amino-2,4,6-triiodophenyl]-2-ethylpropanoic acid,
iopanoic-acid,
Iopanoic acid [INN:BAN:JAN],
C11H12I3NO2,
CAS-96-83-3,
Telepaque (TN),
NCGC00016357-01,
Iopanoic acid [USP:INN:BAN:JAN],
Spectrum_001576,
AC1L1GLE,
AC1Q4PCA,
Prestwick0_001052,
Prestwick1_001052,
Prestwick2_001052,
Prestwick3_001052,
Spectrum2_001206,
Spectrum4_000879,
Spectrum5_001681,
CHEMBL867,
(.+/-.)-Iopanoic acid,
SCHEMBL38976,
BSPBio_001004,
KBioGR_001577,
KBioSS_002056,
MLS002154127,
DivK1c_000902,
SPECTRUM1503923,
SPBio_000992,
SPBio_002932,
BPBio1_001106,
Iopanoic acid (JAN/USP/INN),
DTXSID6023159,
CTK3J2080,
HMS502N04,
KBio1_000902,
KBio2_002056,
KBio2_004624,
KBio2_007192,
OIRFJRBSRORBCM-UHFFFAOYSA-,
Hydrocinnamic acid,4,6-triiodo-,
NINDS_000902,
HMS1571C06,
HMS1922K20,
HMS2093M03,
HMS2098C06,
HMS2231G12,
HMS3369D07,
HMS3715C06,
Iopanoic acid, analytical standard,
Pharmakon1600-01503923,
Benzenepropanoic acid,4,6-triiodo-,
HY-B1664,
NSC41706,
Tox21_110394,
Tox21_303477,
6786AC,
ANW-42001,
CCG-39139,
MFCD00038687,
NSC-41706,
NSC758646,
AKOS015854598,
Tox21_110394_1,
API0024292,
CS-8125,
DB08946,
NSC-758646,
RTR-030833,
VZ32411,
IDI1_000902,
WLN: ZR BI DI FI C1Y2 & VQ,
NCGC00095082-01,
NCGC00095082-02,
NCGC00095082-03,
NCGC00095082-06,
NCGC00257386-01,
AK116030,
AN-42817,
CC-29568,
LS-77131,
SMR001233434,
SBI-0051863.P002,
2-(2-carbamimidoylsulfanylethyl)isothiourea,
AX8013077,
TR-030833,
2-(3-Amino-2,6-triiodobenzyl)butyric acid,
AB00052387,
FT-0631496,
I0300,
C08217,
D01014,
AB00052387_07,
2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid #,
C-23252,
I04-0133,
SR-05000001877-1,
SR-05000001877-3,
2-Ethyl-3-(3-amino-2,6-triiodophenyl)propionic acid,
3-(3-Amino-2,6-triiodophenyl)-2-ethylpropanoic acid,
3-Amino-.alpha.-ethyl-2,6-triiodohydrocinnamic acid,
BRD-A42628519-001-04-1,
BRD-A42628519-001-07-4,
3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropionic Acid,
3-Amino-.alpha.-ethyl-2,4,6-triiodohydrocinnamic acid,
3-Amino-.alpha.-ethyl-2,4,6-triiodobenzenepropanoic acid,
Hydrocinnamic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-,
Iopanoic acid, European Pharmacopoeia (EP) Reference Standard,
.alpha.-Ethyl-.beta.-(3-amino-2,4,6-triiodophenyl)propionic acid,
.beta.-(3-Amino-2,4,6-triiodophenyl)-.alpha.-ethylpropionic acid,
.beta.-(3-Amino-2,6-triiodophenyl)-.alpha.-ethylpropionic acid,
Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-, (.+/-.)-,
InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17),
Bilijodon-natrium,
iopansyr-,
Acid, Iopanoic,
Acid, Iodopanoic,
D0A5JP,
UNII-FE9794P71J,
Iopanoic acid [BAN:INN:JAN],
CID3735,
FE9794P71J,
AR-1H9852,
C11-H12-I3-N-O2,
4-14-00-01741 (Beilstein Handbook Reference),
D007480,
4328-04-5,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 570.8g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 570.935g/mol |
| Monoisotopic Mass | 570.8g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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