methyl N-[5-(2H7)propoxy-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 157359
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: CCCOc1ccc2c(c1)nc([nH]2)NC(=O)OC
• Canonical SMILES: CCCOc1ccc2c(c1)nc([nH]2)NC(=O)OC
• InChI: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: RAOCRURYZCVHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[5-(^2H₇)propoxy-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: methyl N-[5-(^2H₇)propoxy-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: Methyl (5-propoxy-d7-1H-benzimidazol-2-yl)carbamate; Oxibendazole-d7; (5-丙氧基-d7-1H-苯并咪唑-2-基)氨基甲酸甲酯; 奥苯达唑-d7

Database IDs

• CAS Number: 1173019-44-7
• MDL Number: MFCD16652535
• PubChem SID: 162251496
• PubChem CID: 71312454

CALCULATED PROPERTIES

• Acid pKa: 10.004699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4571977
• LogD (pH = 7.4): 2.5205696
• Log P: 2.5224147
• Molar Refractivity: 66.6642 cm^3
• Polarizability: 26.424078 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D7H8N3O3

DETAILS

Sigma Aldrich - 32737

Legal Information
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