methyl 2-amino-5-(propan-2-yl)benzoate hydrochloride

• ChemBase ID: 265984
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(cc(ccc1N)C(C)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(ccc1N)C(C)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3;/h4-7H,12H2,1-3H3;1H
• InChIKey: RJXNLVXNUGTWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(propan-2-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-5-isopropylbenzoate hydrochloride
• Synonyms: methyl 2-amino-5-(propan-2-yl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD14705882
• PubChem SID: 164321894
• PubChem CID: 47002561

CALCULATED PROPERTIES

• Acid pKa: 19.998392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0424008
• LogD (pH = 7.4): 3.042801
• Log P: 3.042806
• Molar Refractivity: 56.9745 cm^3
• Polarizability: 21.331968 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%