butan-1-amine hydrochloride

• ChemBase ID: 287113
• Molecular Formular: C4H12ClN
• Molecular Mass: 109.59778
• Monoisotopic Mass: 109.06582707
• SMILES: CCCCN.Cl
• Canonical SMILES: CCCCN.Cl
• InChI: InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H
• InChIKey: ICXXXLGATNSZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-1-amine hydrochloride
• IUPAC Traditional name: butylamine hydrochloride
• Synonyms: Butan-1-amine hydrochloride

Database IDs

• CAS Number: 3858-78-4
• MDL Number: MFCD00043791
• PubChem SID: 180672644
• PubChem CID: 6432400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3255544
• LogD (pH = 7.4): -1.9059609
• Log P: 0.69844013
• Molar Refractivity: 23.7924 cm^3
• Polarizability: 9.648022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%