3-[3-(aminomethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride

• ChemBase ID: 38283
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c12c(noc2CCNC1=O)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1noc2c1C(=O)NCC2.Cl
• InChI: InChI=1S/C13H13N3O2.ClH/c14-7-8-2-1-3-9(6-8)12-11-10(18-16-12)4-5-15-13(11)17;/h1-3,6H,4-5,7,14H2,(H,15,17);1H
• InChIKey: AYVSSKRDTYQZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride
• IUPAC Traditional name: 3-[3-(aminomethyl)phenyl]-5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-4-one hydrochloride
• Synonyms: 3-(3-Aminomethyl-phenyl)-6,7-dihydro-5H-isoxazolo[4,5-c]pyridin-4-one hydrochloride

Database IDs

• MDL Number: MFCD12028550
• PubChem SID: 161001590
• PubChem CID: 46737175

CALCULATED PROPERTIES

• Acid pKa: 13.192593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6676307
• LogD (pH = 7.4): -1.6060541
• Log P: 0.30213985
• Molar Refractivity: 68.0102 cm^3
• Polarizability: 26.416857 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false