ethyl 4-[1-(2H3)methyl-5-nitro-1H-1,3-benzodiazol-2-yl]butanoate

• ChemBase ID: 173860
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1cc(cc2c1n(c(n2)CCCC(=O)OCC)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CCCc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3
• InChIKey: VJVBGSJZBDBEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(^2H₃)methyl-5-nitro-1H-1,3-benzodiazol-2-yl]butanoate
• IUPAC Traditional name: ethyl 4-[1-(^2H₃)methyl-5-nitro-1,3-benzodiazol-2-yl]butanoate
• Synonyms: 1-Methyl-5-nitro-2-benzimidazolebutyric Acid Ethyl Ester-d3; 1-Methyl-5-nitro-1H-benzimidazole-2-butanoic Acid Ethyl Ester-d3

Database IDs

• CAS Number: unlabelled:3543-72-4
• PubChem SID: 164229770
• PubChem CID: 71750407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3117201
• LogD (pH = 7.4): 2.318278
• Log P: 2.3183625
• Molar Refractivity: 76.6426 cm^3
• Polarizability: 30.181604 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - M323647

Labelled Bendamustine intermediate.