propan-2-yl 3-amino-2-methylpropanoate hydrochloride

• ChemBase ID: 284042
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(CN)C)OC(C)C.Cl
• Canonical SMILES: NCC(C(=O)OC(C)C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)10-7(9)6(3)4-8;/h5-6H,4,8H2,1-3H3;1H
• InChIKey: KGYOCESIVZMQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-2-methylpropanoate hydrochloride
• IUPAC Traditional name: isopropyl 3-amino-2-methylpropanoate hydrochloride
• Synonyms: propan-2-yl 3-amino-2-methylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD20502057
• PubChem SID: 180669573
• PubChem CID: 54595850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.413878
• LogD (pH = 7.4): -1.3295568
• Log P: 0.5518005
• Molar Refractivity: 39.2138 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%