1-methylcyclohexan-1-amine hydrochloride

• ChemBase ID: 144560
• Molecular Formular: C7H16ClN
• Molecular Mass: 149.66164
• Monoisotopic Mass: 149.0971272
• SMILES: CC1(CCCCC1)N.Cl
• Canonical SMILES: CC1(N)CCCCC1.Cl
• InChI: InChI=1S/C7H15N.ClH/c1-7(8)5-3-2-4-6-7;/h2-6,8H2,1H3;1H
• InChIKey: VNLCPYWZTADPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1-methylcyclohexylamine hydrochloride
• Synonyms: 1-Amino-1-methylcyclohexane hydrochloride; 1-methylcyclohexan-1-amine hydrochloride

Database IDs

• CAS Number: 89854-70-6
• MDL Number: MFCD01735171
• PubChem SID: 162238772
• PubChem CID: 3021577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5757583
• LogD (pH = 7.4): -1.3898281
• Log P: 1.4543884
• Molar Refractivity: 35.5712 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °C; 271 - 273°C
• Hydrophobicity(logP): 1.886

Safety Information

• RTECS: GX1535000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H16ClN

DETAILS

Sigma Aldrich - 736783

Packaging
250 mg in glass bottle