4-{[(furan-2-ylmethyl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 124076
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C(=O)(c1ccc(cc1)CNCc1occc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1ccco1.Cl
• InChI: InChI=1S/C13H13NO3.ClH/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12;/h1-7,14H,8-9H2,(H,15,16);1H
• InChIKey: SYXGZGAYQYQRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(furan-2-ylmethyl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[(furan-2-ylmethyl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-(((furan-2-ylmethyl)amino)methyl)benzoic acid hydrochloride

Database IDs

• PubChem SID: 162218429
• PubChem CID: 6457299

CALCULATED PROPERTIES

• Acid pKa: 3.8203845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48661548
• LogD (pH = 7.4): -0.5949008
• Log P: -0.48523372
• Molar Refractivity: 63.5657 cm^3
• Polarizability: 24.31805 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl