methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride

• ChemBase ID: 143731
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cc1cccc(c1)C(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7-4-3-5-8(6-7)9(11)10(12)13-2;/h3-6,9H,11H2,1-2H3;1H
• InChIKey: UCKBNDGDRIXKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride
• Synonyms: Methyl amino(3-methylphenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD13194017
• PubChem SID: 162237948
• PubChem CID: 50944342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19948566
• LogD (pH = 7.4): 1.3640739
• Log P: 1.4482692
• Molar Refractivity: 50.1716 cm^3
• Polarizability: 19.90118 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H14ClNO2

DETAILS

Sigma Aldrich - CBR00930

Other Notes
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