(2E)-3-amino-2-cyanobut-2-enoic acid

• ChemBase ID: 265215
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: C(=C(\N)/C)(/C(=O)O)\C#N
• Canonical SMILES: N#C/C(=C(\N)/C)/C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3(7)4(2-6)5(8)9/h7H2,1H3,(H,8,9)/b4-3+
• InChIKey: YAWLDYBYFGSVLD-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-amino-2-cyanobut-2-enoic acid
• IUPAC Traditional name: (2E)-3-amino-2-cyanobut-2-enoic acid
• Synonyms: 3-amino-2-cyanobut-2-enoic acid

Database IDs

• MDL Number: MFCD14705706
• PubChem SID: 164321125
• PubChem CID: 47002350

CALCULATED PROPERTIES

• Acid pKa: 2.6999574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7130868
• LogD (pH = 7.4): -4.3225536
• Log P: -1.1722863
• Molar Refractivity: 31.7993 cm^3
• Polarizability: 11.295582 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%