3-(aminomethyl)-5-hydroxy-decahydroquinolin-2-one

• ChemBase ID: 282349
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1C(=O)C(CC2C1CCCC2O)CN
• Canonical SMILES: NCC1CC2C(O)CCCC2NC1=O
• InChI: InChI=1S/C10H18N2O2/c11-5-6-4-7-8(12-10(6)14)2-1-3-9(7)13/h6-9,13H,1-5,11H2,(H,12,14)
• InChIKey: UJFPYNKDUZQDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-hydroxy-decahydroquinolin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-5-hydroxy-octahydro-1H-quinolin-2-one
• Synonyms: 3-(aminomethyl)-5-hydroxy-decahydroquinolin-2-one

Database IDs

• MDL Number: MFCD17977220
• PubChem SID: 180667880
• PubChem CID: 50989758

CALCULATED PROPERTIES

• Acid pKa: 14.3885145
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9756758
• LogD (pH = 7.4): -2.7589715
• Log P: -1.0399561
• Molar Refractivity: 52.6495 cm^3
• Polarizability: 21.0622 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.864

Product Information

• Purity: 95%