methyl 2-(3-aminophenyl)acetate hydrochloride

• ChemBase ID: 90209
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O=C(Cc1cccc(c1)N)OC.Cl
• Canonical SMILES: COC(=O)Cc1cccc(c1)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)6-7-3-2-4-8(10)5-7;/h2-5H,6,10H2,1H3;1H
• InChIKey: OOGVJPZOIXNNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(3-aminophenyl)acetate hydrochloride
• Synonyms: Methyl (3-aminophenyl)acetate hydrochloride; 3-Aminophenylacetic acid methyl ester hydrochloride; Methyl 3-aminophenylacetate hydrochloride; methyl 2-(3-aminophenyl)acetate hydrochloride

Database IDs

• CAS Number: 150319-83-8
• MDL Number: MFCD11501071
• PubChem SID: 162077047
• PubChem CID: 44119610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9054094
• LogD (pH = 7.4): 0.9276708
• Log P: 0.9279622
• Molar Refractivity: 46.8351 cm^3
• Polarizability: 17.755497 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.593

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%