| CAS Number | 1637280-23-9 |
| Catalog Number | AG001UCD(AGN-PC-0WCYU7) |
| Chemical Name | 6-Isoquinolinecarboxylic acid, 4-bromo- |
| IUPAC Name | 4-bromoisoquinoline-6-carboxylic acid |
| InChI | InChI=1S/C10H6BrNO2/c11-9-5-12-4-7-2-1-6(10(13)14)3-8(7)9/h1-5H,(H,13,14) |
| InChI Key | XLWCQTRYIQADHL-UHFFFAOYSA-N |
| MDL Number | MFCD28502758 |
| Molecular Formula | C10H6BrNO2 |
| Molecular Weight | 252.0641 |
| SMILES | O=C(C1=CC2=C(C=NC=C2Br)C=C1)O |
| Synonyms | 4-Bromoisoquinoline-6-carboxylic acid,
1637280-23-9,
SCHEMBL16211748,
XLWCQTRYIQADHL-UHFFFAOYSA-N,
KS-000008NA,
MFCD28502758,
AKOS027338371,
ZINC261508832,
6-Isoquinolinecarboxylic acid, 4-bromo-,
AS-52447,
CS-0039506,
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| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.067g/mol |
| Monoisotopic Mass | 250.958g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 50.2A^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
Lot Number