Ethyl 5-Bromoisoquinoline-1-carboxylate - CAS 1111311-65-9
Catalog: |
BB002717 |
Product Name: |
Ethyl 5-Bromoisoquinoline-1-carboxylate |
CAS: |
1111311-65-9 |
Synonyms: |
5-bromo-1-isoquinolinecarboxylic acid; 5-bromoisoquinoline-1-carboxylic acid |
IUPAC Name: | 5-bromoisoquinoline-1-carboxylic acid |
Description: | Ethyl 5-Bromoisoquinoline-1-carboxylate (CAS# 1111311-65-9 ) is a useful research chemical. |
Molecular Weight: | 280.12 |
Molecular Formula: | C12H10BrNO2 |
Canonical SMILES: | C1=CC2=C(C=CN=C2C(=O)O)C(=C1)Br |
InChI: | InChI=1S/C10H6BrNO2/c11-8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14) |
InChI Key: | AFXXNDCVWRDKAK-UHFFFAOYSA-N |
LogP: | 2.69550 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 234 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 250.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 250.95819 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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