(1s,4s)-4-methylcyclohexan-1-amine

• ChemBase ID: 173480
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: C1[C@@H](CC[C@@H](C1)C)N
• Canonical SMILES: C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+
• InChIKey: KSMVBYPXNKCPAJ-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-methylcyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-methylcyclohexan-1-amine
• Synonyms: 4-cis-Methylcyclohexanamine; cis-1-Amino-4-methylcyclohexane; cis-4-Methylcyclohexylamine

Database IDs

• CAS Number: 2523-56-0
• PubChem SID: 164229390
• PubChem CID: 80604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5671144
• LogD (pH = 7.4): -1.2820745
• Log P: 1.4608308
• Molar Refractivity: 35.4816 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

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Red Oil

DETAILS

Toronto Research Chemicals - M294595

An reagent used in the synthesis of many biologically active compounds including kinase inhibitors, receptor agonists/antagonists and a variety of ligands.

REFERENCES

• Goda, H., et al.: Biol. Pharm., Bull., 27, 1327 (2004)
• Tong, Y., et al.: Bioorg. Med. Chem., 15, 2759 (2004)