(1r,4r)-4-aminocyclohexan-1-ol

• ChemBase ID: 16351
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: [C@@H]1(CC[C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6-
• InChIKey: IMLXLGZJLAOKJN-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-aminocyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-aminocyclohexan-1-ol
• Synonyms: trans-4-Hydroxycyclohexylamine; trans-4-Aminocyclohexanol; trans-4-Aminocyclohexanol; 反-4-氨基环已醇

Database IDs

• CAS Number: 27489-62-9
• EC Number: 248-492-8
• MDL Number: MFCD00067698
• PubChem SID: 160979658
• PubChem CID: 81293

CALCULATED PROPERTIES

• Acid pKa: 15.25663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2356453
• LogD (pH = 7.4): -2.7809699
• Log P: -0.21290687
• Molar Refractivity: 32.6025 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110°C; 110-113°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%; 98+%