6-amino-2-methylheptan-2-ol hydrochloride

• ChemBase ID: 169871
• Molecular Formular: C8H20ClNO
• Molecular Mass: 181.7035
• Monoisotopic Mass: 181.12334195
• SMILES: C(CCCC(O)(C)C)(N)C.Cl
• Canonical SMILES: CC(CCCC(O)(C)C)N.Cl
• InChI: InChI=1S/C8H19NO.ClH/c1-7(9)5-4-6-8(2,3)10;/h7,10H,4-6,9H2,1-3H3;1H
• InChIKey: JZNBMCOSOXIZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methylheptan-2-ol hydrochloride
• IUPAC Traditional name: cardiomax hydrochloride
• Synonyms: 6-Amino-2-methyl-2-heptanol Hydrochloride; (5-Hydroxy-1,5-dimethylhexyl)amine Hydrochloride; 2-Amino-6-hydroxy-6-methylheptane Hydrochloride; 2-Methyl-6-amino-2-heptanol Hydrochloride; 6-Hydroxy-6-methyl-2-aminoheptane Hydrochloride; 6-Hydroxy-6-methyl-2-heptamine Hydrochloride; 6-Hydroxy-6-methyl-2-heptylamine Hydrochloride; Corasore Hydrochloride; Heptaminol Hydrochloride

Database IDs

• CAS Number: 543-15-7
• PubChem SID: 162264003
• PubChem CID: 10969

CALCULATED PROPERTIES

• Acid pKa: 18.53074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2076032
• LogD (pH = 7.4): -1.9112762
• Log P: 0.8200569
• Molar Refractivity: 43.7979 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H281170

Heptaminol Hydrochloride is used in the preparation of drugs for treating cardiovascular and cerebrovascular diseases.

REFERENCES

• Thompson, W., et al.: Clin. Chem., 40, 1703 (1994)
• Romberg, R., et al.: J. Anal. Toxicol., 19, 157 (1994)