(butan-2-yl)(methyl)amine hydrochloride

• ChemBase ID: 55298
• Molecular Formular: C5H14ClN
• Molecular Mass: 123.62436
• Monoisotopic Mass: 123.08147713
• SMILES: CC(CC)NC.Cl
• Canonical SMILES: CCC(NC)C.Cl
• InChI: InChI=1S/C5H13N.ClH/c1-4-5(2)6-3;/h5-6H,4H2,1-3H3;1H
• InChIKey: ICBNZSHUWSBMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(methyl)amine hydrochloride
• IUPAC Traditional name: methyl(sec-butyl)amine hydrochloride
• Synonyms: N-Methylbutan-2-amine hydrochloride; 2-(Methylamino)butane hydrochloride; 2-(Methylamino)butane hydrochloride; butan-2-yl(methyl)amine hydrochloride; 2-(甲基胺)丁烷盐酸盐

Database IDs

• CAS Number: 75098-40-7; 7713-69-1
• MDL Number: MFCD07777098
• PubChem SID: 162060061
• PubChem CID: 21273362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1338172
• LogD (pH = 7.4): -1.8484906
• Log P: 1.1030269
• Molar Refractivity: 28.3848 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-82°C; 83 - 85°C
• Hydrophobicity(logP): 0.849

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 94%; 95%