3,4-diaminobutan-1-ol

• ChemBase ID: 278639
• Molecular Formular: C4H12N2O
• Molecular Mass: 104.15088
• Monoisotopic Mass: 104.09496301
• SMILES: NC(CCO)CN
• Canonical SMILES: OCCC(CN)N
• InChI: InChI=1S/C4H12N2O/c5-3-4(6)1-2-7/h4,7H,1-3,5-6H2
• InChIKey: WIYMETYMVDXKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobutan-1-ol
• IUPAC Traditional name: 3,4-diaminobutan-1-ol
• Synonyms: 3,4-diaminobutan-1-ol

Database IDs

• MDL Number: MFCD19206877
• PubChem SID: 164334549
• PubChem CID: 14366842

CALCULATED PROPERTIES

• Acid pKa: 15.922587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.319075
• LogD (pH = 7.4): -4.14972
• Log P: -1.9928179
• Molar Refractivity: 28.6965 cm^3
• Polarizability: 11.770213 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.535

Product Information

• Purity: 95%