4-(aminomethyl)-3-methoxybenzoic acid

• ChemBase ID: 812319
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)cc(c(cc1)CN)OC
• Canonical SMILES: COc1cc(ccc1CN)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-4-6(9(11)12)2-3-7(8)5-10/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: OXWDLXLTUXWUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(aminomethyl)-3-methoxybenzoic acid
• Synonyms: 4-(AMINOMETHYL)-3-METHOXY BENZOIC ACID

Database IDs

• CAS Number: 96053-20-2

CALCULATED PROPERTIES

• Acid pKa: 3.6473603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6682602
• LogD (pH = 7.4): -1.6737623
• Log P: -1.6651266
• Molar Refractivity: 48.2508 cm^3
• Polarizability: 18.55153 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%