4-(Hydroxymethyl)-2-methoxy-benzoic Acid - CAS 158089-31-7
Catalog: |
BB060970 |
Product Name: |
4-(Hydroxymethyl)-2-methoxy-benzoic Acid |
CAS: |
158089-31-7 |
Synonyms: |
4-(hydroxymethyl)-2-methoxybenzoic acid; 4-(Hydroxymethyl)-2-methoxy-benzoic Acid; 4-Hydroxymethyl-2-methoxybenzoic acid; 4-(hydroxymethyl)-2-methoxybenzoicacid |
IUPAC Name: | 4-(hydroxymethyl)-2-methoxybenzoic acid |
Description: | 4-(Hydroxymethyl)-2-methoxy-benzoic acid is a reactant in the synthesis of 4-alkylaminoquinolines as nonpeptide bradykinin B2 receptor ligands exihiting species difference and antagonist/agonist profile. |
Molecular Weight: | 182.17 |
Molecular Formula: | C9H10O4 |
Canonical SMILES: | COC1=C(C=CC(=C1)CO)C(=O)O |
InChI: | InChI=1S/C9H10O4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3,(H,11,12) |
InChI Key: | CCGBZHBLBWASBY-UHFFFAOYSA-N |
References: | Sawada, Y., et al. J. Med. Chem., 47, 2667 (2004). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.0579088 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.0579088 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 66.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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