2-aminobut-3-en-1-ol

• ChemBase ID: 278822
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C(=C)C(N)CO
• Canonical SMILES: NC(C=C)CO
• InChI: InChI=1S/C4H9NO/c1-2-4(5)3-6/h2,4,6H,1,3,5H2
• InChIKey: RKBAYXYCMQLBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobut-3-en-1-ol
• IUPAC Traditional name: 2-aminobut-3-en-1-ol
• Synonyms: 2-aminobut-3-en-1-ol

Database IDs

• MDL Number: MFCD19204193
• PubChem SID: 164334732
• PubChem CID: 13247016

CALCULATED PROPERTIES

• Acid pKa: 15.085574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4839005
• LogD (pH = 7.4): -2.3670812
• Log P: -0.524544
• Molar Refractivity: 25.044 cm^3
• Polarizability: 10.001002 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%