| CAS Number | 1392803-79-0 |
| Catalog Number | AG001ANC(AGN-PC-0WCJQ5) |
| Chemical Name | 1-Azetidinecarboxylic acid, 3-(5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 3-(5-bromopyridin-3-yl)azetidine-1-carboxylate |
| InChI | InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-10(8-16)9-4-11(14)6-15-5-9/h4-6,10H,7-8H2,1-3H3 |
| InChI Key | DZRFCPPUTVBPAY-UHFFFAOYSA-N |
| MDL Number | MFCD22573374 |
| Molecular Formula | C13H17BrN2O2 |
| Molecular Weight | 313.1903 |
| SMILES | CC(C)(C)OC(=O)N1CC(C1)C1=CC(Br)=CN=C1 |
| Synonyms | 1392803-79-0,
tert-butyl 3-(5-bromopyridin-3-yl)azetidine-1-carboxylate,
3-(5-BROMO-PYRIDIN-3-YL)-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER,
SCHEMBL16271585,
DZRFCPPUTVBPAY-UHFFFAOYSA-N,
KS-000004XO,
MFCD22573374,
ZINC95630153,
AKOS025146817,
FCH2892947,
PB38435,
1-Boc-3-(5-bromopyridin-3-yl)azetidine,
AK165328,
AS-51721,
CS-0048379,
Q-2921,
1-Azetidinecarboxylic acid, 3-(5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester,
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| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.195g/mol |
| Monoisotopic Mass | 312.047g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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