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

• ChemBase ID: 67451
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: [C@@H]1(CC[C@@H](CC1)N)O.Cl
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)O.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4,7H2;1H/t5-,6-
• InChIKey: RKTQEVMZBCBOSB-KYOXOEKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-aminocyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1r,4r)-4-aminocyclohexan-1-ol hydrochloride
• Synonyms: trans-4-Hydroxycyclohexylamine hydrochloride; trans-4-Aminocyclohexanol hydrochloride; trans-4-Aminocyclohexanol hydrochloride; trans-1-Amino-4-hydroxycyclohexane Hydrochloride; trans-4-Amino-1-cyclohexanol Hydrochloride; trans-4-Aminocyclohexanol Monohydrochloride; trans-4-aminocyclohexan-1-ol hydrochloride; 反式-4-羟基环己基胺 盐酸盐; 反式-4-氨基环己醇 盐酸盐; 反式-4-氨基环己醇盐酸盐

Database IDs

• CAS Number: 50910-54-8
• EC Number: 000-000-0
• MDL Number: MFCD00012566
• Beilstein Number: 3909294
• PubChem SID: 24846088; 162033186; 24855994
• PubChem CID: 522619

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: 224-227 °C; 225-227 °C(lit.); 225-230°C
• Hydrophobicity(logP): -0.72

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: H2NC6H10OH · HCl

DETAILS

Sigma Aldrich - 263761

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - A603696

trans-4-Aminocyclohexanol used in the preparation of potential hypertensive agents and other biologically active compounds.

REFERENCES

• Chan, K.L. et al.: As. J. Pharmacol. Sci., 1, 91 (1979)