(3aR,7aS)-octahydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 150579
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C1CC[C@H]2[C@@H](C1)NC(=O)N2
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)CCCC2
• InChI: InChI=1S/C7H12N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6+
• InChIKey: RWIIUBCMPVZLBA-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-octahydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: (3aR,7aS)-octahydro-1,3-benzodiazol-2-one
• Synonyms: cis-Octahydro-2H-benzimidazol-2-one; 顺式-八氢-2H-苯并咪唑-2-酮

Database IDs

• CAS Number: 1123-97-3
• MDL Number: MFCD00134315
• PubChem SID: 162244740; 24862640
• PubChem CID: 16212344

CALCULATED PROPERTIES

• Acid pKa: 13.877481
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.3264622
• LogD (pH = 7.4): 0.32646212
• Log P: 0.32646227
• Molar Refractivity: 37.0504 cm^3
• Polarizability: 14.531129 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.)
• Boiling Point: 218-220 °C/14 mmHg(lit.)

Safety Information

• RTECS: DE2110000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H12N2O

DETAILS

Sigma Aldrich - 366307

Packaging
25 g in glass bottle