5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol

• ChemBase ID: 174061
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1ccncc1C(CCCCN(C)N=O)O
• Canonical SMILES: O=NN(CCCCC(c1cccnc1)O)C
• InChI: InChI=1S/C11H17N3O2/c1-14(13-16)8-3-2-6-11(15)10-5-4-7-12-9-10/h4-5,7,9,11,15H,2-3,6,8H2,1H3
• InChIKey: MHWBZHPAMNCSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol
• IUPAC Traditional name: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol
• Synonyms: α-[4-(Methylnitrosoamino)butyl]-3-pyridinemethanol; Homo-NNAL; [5-(Methylnitrosamino)-1-(3-pyridyl)-1-pentanol

Database IDs

• CAS Number: 887407-09-2
• PubChem SID: 164229971
• PubChem CID: 4131039

CALCULATED PROPERTIES

• Acid pKa: 14.231301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8789534
• LogD (pH = 7.4): 0.93617827
• Log P: 0.93697065
• Molar Refractivity: 62.5797 cm^3
• Polarizability: 23.573809 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M325805

A metabolite of NNAL.