6-amino-2-methylheptan-2-ol

• ChemBase ID: 127663
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: OC(C)(C)CCCC(N)C
• Canonical SMILES: CC(CCCC(O)(C)C)N
• InChI: InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
• InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methylheptan-2-ol
• IUPAC Traditional name: cardiomax
• Synonyms: Heptaminol

Database IDs

• CAS Number: 372-66-7
• PubChem SID: 162221981
• PubChem CID: 3590
• ATC CODE: C01DX08
• Chemspider ID: 3464
• MeSH Name: Heptaminol
• Wikipedia Title: Heptaminol

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

PROPERTIES

Physical Property

• Boiling Point: 250°C
• Flash Point: 105°C (221°F)
• Density: 0.895 g/mL

Safety Information

• Risk Statements: R34
• Safety Statements: S26
• Main Hazard: Corrosive

Pharmacology Properties

• Admin Routes: Oral, intravenous, intramuscular
• Excretion: Renal