2-[5-(aminomethyl)-2-methoxyphenyl]acetic acid

• ChemBase ID: 91330
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(Cc1c(ccc(c1)CN)OC)O
• Canonical SMILES: COc1ccc(cc1CC(=O)O)CN
• InChI: InChI=1S/C10H13NO3/c1-14-9-3-2-7(6-11)4-8(9)5-10(12)13/h2-4H,5-6,11H2,1H3,(H,12,13)
• InChIKey: JSRFUKSIBMQNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(aminomethyl)-2-methoxyphenyl]acetic acid
• IUPAC Traditional name: [5-(aminomethyl)-2-methoxyphenyl]acetic acid
• Synonyms: [5-(Aminomethyl)-2-methoxyphenyl]acetic acid

Database IDs

• MDL Number: MFCD06801643
• PubChem SID: 162078034
• PubChem CID: 20098775

CALCULATED PROPERTIES

• Acid pKa: 3.874882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6917682
• LogD (pH = 7.4): -1.6868045
• Log P: -1.6849209
• Molar Refractivity: 52.3022 cm^3
• Polarizability: 20.411257 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true