2-(cyanomethyl)benzoic acid - CAS 6627-91-4
Catalog: |
BB032965 |
Product Name: |
2-(cyanomethyl)benzoic acid |
CAS: |
6627-91-4 |
Synonyms: |
2-(cyanomethyl)benzoic acid; 2-(cyanomethyl)benzoic acid |
IUPAC Name: | 2-(cyanomethyl)benzoic acid |
Description: | 2-(cyanomethyl)benzoic acid (CAS# 6627-91-4) is used in the synthesis of 6-(3-Aminophenyl)-3-(phenylamino)isoquinolin-1(2H)-one which is an inhibitor of the dual-specificity phosphatase Cdc25B. |
Molecular Weight: | 161.16 |
Molecular Formula: | C9H7NO2 |
Canonical SMILES: | C1=CC=C(C(=C1)CC#N)C(=O)O |
InChI: | InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12) |
InChI Key: | AGXBHBJDSLZGAP-UHFFFAOYSA-N |
Boiling Point: | 348.8 ℃ at 760 mmHg |
Purity: | 95 % |
Density: | 1.257 g/cm3 |
MDL: | MFCD00020293 |
LogP: | 1.45088 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020259478-A1 | Tricyclic compound as prmt5 inhibitor and application thereof | 20190624 |
WO-2020134921-A1 | Amino quinazolinone, amino isoquinolone derivatives and application thereof | 20181225 |
EP-3728260-A1 | Exo-aza spiro inhibitors of menin-mll interaction | 20171220 |
KR-20200101389-A | Exo-Aza spiro inhibitor of menin-MLL interaction | 20171220 |
WO-2016144704-A2 | Heterocyclic autotaxin inhibitor compounds | 20150311 |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 161.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 161.047678466 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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