4-methoxybutan-1-amine hydrochloride

• ChemBase ID: 263495
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: Cl.NCCCCOC
• Canonical SMILES: COCCCCN.Cl
• InChI: InChI=1S/C5H13NO.ClH/c1-7-5-3-2-4-6;/h2-6H2,1H3;1H
• InChIKey: VTQWZOTZHZUEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutan-1-amine hydrochloride
• IUPAC Traditional name: 4-methoxybutan-1-amine hydrochloride
• Synonyms: 4-methoxybutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13196095
• PubChem SID: 164319405
• PubChem CID: 45792349

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1190474
• LogD (pH = 7.4): -2.6977358
• Log P: -0.095111966
• Molar Refractivity: 30.4723 cm^3
• Polarizability: 12.157154 Å^3

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.348

Product Information

• Purity: 95%