methyl 4-(aminomethyl)-2-methoxybenzoate hydrochloride

• ChemBase ID: 242703
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(C(=O)OC)c(cc(cc1)CN)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1OC)CN.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-9-5-7(6-11)3-4-8(9)10(12)14-2;/h3-5H,6,11H2,1-2H3;1H
• InChIKey: OOSFUFCWBBHGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)-2-methoxybenzoate hydrochloride
• IUPAC Traditional name: methyl 4-(aminomethyl)-2-methoxybenzoate hydrochloride
• Synonyms: methyl 4-(aminomethyl)-2-methoxybenzoate hydrochloride

Database IDs

• MDL Number: MFCD22566087
• PubChem SID: 164298613
• PubChem CID: 68295006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0148463
• LogD (pH = 7.4): -0.8995515
• Log P: 0.9448199
• Molar Refractivity: 53.0199 cm^3
• Polarizability: 20.636688 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%