(3S)-1-[(benzyloxy)carbonyl]-1,2-diazinane-3-carboxylic acid

• ChemBase ID: 67918
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: [C@H]1(CCCN(N1)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@H](N1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O4/c16-12(17)11-7-4-8-15(14-11)13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)/t11-/m0/s1
• InChIKey: ZYBMAAOZXXKYTG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(benzyloxy)carbonyl]-1,2-diazinane-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-[(benzyloxy)carbonyl]-1,2-diazinane-3-carboxylic acid
• Synonyms: (S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 65632-62-4
• MDL Number: MFCD09751404
• PubChem SID: 162033653
• PubChem CID: 11129166

CALCULATED PROPERTIES

• Acid pKa: 3.913874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08272892
• LogD (pH = 7.4): -1.6723523
• Log P: 1.5600895
• Molar Refractivity: 77.7813 cm^3
• Polarizability: 26.380713 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%