8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride

• ChemBase ID: 112079
• Molecular Formular: C9H22ClNO7
• Molecular Mass: 291.72648
• Monoisotopic Mass: 291.10847973
• SMILES: Cl.CNCC(O)C(O)C(O)C(O)C(O)C(O)CO
• Canonical SMILES: CNCC(C(C(C(C(C(CO)O)O)O)O)O)O.Cl
• InChI: InChI=1S/C9H21NO7.ClH/c1-10-2-4(12)6(14)8(16)9(17)7(15)5(13)3-11;/h4-17H,2-3H2,1H3;1H
• InChIKey: HZOZYFDVWQWHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride
• IUPAC Traditional name: 8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride
• Synonyms: N-METHYL OCTOPAMINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106607
• PubChem CID: 44135634

CALCULATED PROPERTIES

• Acid pKa: 12.401667
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -7.7533183
• LogD (pH = 7.4): -6.3743205
• Log P: -4.66499
• Molar Refractivity: 56.7607 cm^3
• Polarizability: 23.419727 Å^3
• Polar Surface Area: 153.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222450

MP Biomedicals Rare Chemical collection