methyl 3-amino-2-(cyclopropylmethyl)propanoate hydrochloride

• ChemBase ID: 273267
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(C(=O)OC)(CC1CC1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)CC1CC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)7(5-9)4-6-2-3-6;/h6-7H,2-5,9H2,1H3;1H
• InChIKey: IZRNDWBVWMJSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(cyclopropylmethyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(cyclopropylmethyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-2-(cyclopropylmethyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD18483306
• PubChem SID: 164329177
• PubChem CID: 54592792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4735687
• LogD (pH = 7.4): -1.3825176
• Log P: 0.49084803
• Molar Refractivity: 41.9948 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%