methyl (2E)-3-amino-2-(2-chloroacetyl)but-2-enoate

• ChemBase ID: 233121
• Molecular Formular: C7H10ClNO3
• Molecular Mass: 191.6122
• Monoisotopic Mass: 191.03492087
• SMILES: C(=C(\N)/C)(/C(=O)OC)\C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=C(\N)/C)/C(=O)OC
• InChI: InChI=1S/C7H10ClNO3/c1-4(9)6(5(10)3-8)7(11)12-2/h3,9H2,1-2H3/b6-4+
• InChIKey: XGQWQBUPCHISJS-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-amino-2-(2-chloroacetyl)but-2-enoate
• IUPAC Traditional name: methyl (2E)-3-amino-2-(2-chloroacetyl)but-2-enoate
• Synonyms: methyl (2E)-3-amino-2-(chloroacetyl)but-2-enoate

Database IDs

• MDL Number: MFCD04635440
• PubChem SID: 164289031
• PubChem CID: 6371573

CALCULATED PROPERTIES

• Acid pKa: 15.603167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21019892
• LogD (pH = 7.4): 0.21112132
• Log P: 0.2111331
• Molar Refractivity: 45.8934 cm^3
• Polarizability: 17.318848 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.264

Product Information

• Purity: 95%