methyl 4-amino-3-methylbenzoate hydrochloride

• ChemBase ID: 254088
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(c1cc(c(cc1)N)C)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-6-5-7(9(11)12-2)3-4-8(6)10;/h3-5H,10H2,1-2H3;1H
• InChIKey: AUFPNKKAFWWRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-methylbenzoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-3-methylbenzoate hydrochloride
• Synonyms: methyl 4-amino-3-methylbenzoate hydrochloride

Database IDs

• MDL Number: MFCD09834094
• PubChem SID: 164309998
• PubChem CID: 17517620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6606299
• LogD (pH = 7.4): 1.6612108
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.652811 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%
• Salt Data: HCl