| CAS Number | 918305-72-3 |
| Catalog Number | AG00IGWD(AGN-PC-0VW5KH) |
| Chemical Name | (1S,2S)-rel-2-(6-bromopyridin-3-yl)cyclopropane-1-carboxylic acid |
| IUPAC Name | (1S,2S)-2-(6-bromopyridin-3-yl)cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C9H8BrNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7H,3H2,(H,12,13)/t6-,7+/m1/s1 |
| InChI Key | JTVUIBKAAUOMFG-RQJHMYQMSA-N |
| MDL Number | MFCD30531388 |
| Molecular Formula | C9H8BrNO2 |
| Molecular Weight | 242.0693 |
| SMILES | OC([C@H]1[C@H](C2=CN=C(Br)C=C2)C1)=O |
| Synonyms | 918305-72-3,
(1S,2S)-rel-2-(6-bromopyridin-3-yl)cyclopropane-1-carboxylic acid,
(1S,2S)-2-(6-Bromopyridin-3-yl)cyclopropanecarboxylic acid,
SCHEMBL15150028,
MFCD30531388,
AKOS030627740,
ZINC114030690,
AS-53391,
CS-0053570,
Cyclopropanecarboxylic acid, 2-(6-bromo-3-pyridinyl)-, (1R,2R)-rel-,
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| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.072g/mol |
| Monoisotopic Mass | 240.974g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number