3-aminobutan-1-ol

• ChemBase ID: 56232
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: NC(CCO)C
• Canonical SMILES: CC(CCO)N
• InChI: InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3
• InChIKey: AGMZSYQMSHMXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutan-1-ol
• IUPAC Traditional name: 3-aminobutan-1-ol
• Synonyms: 3-Aminobutan-1-ol; 3-amino-1-butanol

Database IDs

• CAS Number: 2867-59-6
• MDL Number: MFCD03412694
• PubChem SID: 162060995
• PubChem CID: 12202791

CALCULATED PROPERTIES

• Acid pKa: 15.92544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8595269
• LogD (pH = 7.4): -3.3488677
• Log P: -0.8390261
• Molar Refractivity: 25.4953 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.648

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%