methyl 2-amino-3-methylpent-4-enoate hydrochloride

• ChemBase ID: 246235
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(C(C(C=C)C)N)OC.Cl
• Canonical SMILES: CC(C(C(=O)OC)N)C=C.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h4-6H,1,8H2,2-3H3;1H
• InChIKey: RQTIXEKYKBTKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methylpent-4-enoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-methylpent-4-enoate hydrochloride
• Synonyms: methyl 2-amino-3-methylpent-4-enoate hydrochloride

Database IDs

• MDL Number: MFCD23144261
• PubChem SID: 164302145
• PubChem CID: 71757924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2993182
• LogD (pH = 7.4): 0.2836255
• Log P: 0.59525865
• Molar Refractivity: 38.9071 cm^3
• Polarizability: 15.67463 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%