propan-2-yl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride

• ChemBase ID: 251617
• Molecular Formular: C12H17Cl2NO2
• Molecular Mass: 278.17488
• Monoisotopic Mass: 277.06363415
• SMILES: C(C(=O)OC(C)C)C(c1c(Cl)cccc1)N.Cl
• Canonical SMILES: CC(OC(=O)CC(c1ccccc1Cl)N)C.Cl
• InChI: InChI=1S/C12H16ClNO2.ClH/c1-8(2)16-12(15)7-11(14)9-5-3-4-6-10(9)13;/h3-6,8,11H,7,14H2,1-2H3;1H
• InChIKey: FAPLQXHEOWZNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: isopropyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride
• Synonyms: isopropyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD07841705
• PubChem SID: 164307527
• PubChem CID: 16277032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3480874
• LogD (pH = 7.4): 1.2148008
• Log P: 2.397099
• Molar Refractivity: 63.7269 cm^3
• Polarizability: 25.53681 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%
• Salt Data: HCl