(1-aminocyclohexyl)methanol

• ChemBase ID: 56989
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1C(CCCC1)(N)CO
• Canonical SMILES: OCC1(N)CCCCC1
• InChI: InChI=1S/C7H15NO/c8-7(6-9)4-2-1-3-5-7/h9H,1-6,8H2
• InChIKey: VDPLLINNMXFNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminocyclohexyl)methanol
• IUPAC Traditional name: (1-aminocyclohexyl)methanol
• Synonyms: 1-Amino-1-cyclohexanemethanol; 1-Amino-1-(hydroxyethyl)cyclohexane; 1-Amino-1-(hydroxymethyl)cyclohexane; 1-(Hydroxymethyl)cyclohexan-1-amine; (1-Aminocyclohex-1-yl)methanol 98%; (1-Aminocyclohexyl)methanol

Database IDs

• CAS Number: 4313-56-8
• MDL Number: MFCD12198034
• PubChem SID: 162061752
• PubChem CID: 409153

CALCULATED PROPERTIES

• Acid pKa: 14.784953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6148052
• LogD (pH = 7.4): -2.1481245
• Log P: 0.40747836
• Molar Refractivity: 37.1149 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C; 36-40°C
• Hydrophobicity(logP): 0.726

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - 736988

包装
250 mg in glass bottle