2-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 156223
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: Cc1cc(n(n1)c1[nH]c2ccccc2n1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)
• InChIKey: RUGYNGIMTAFTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 1-Benzimidazolyl-3,5-dimethylpyrazole; Rabenzazol; 1-苯并咪唑基-3,5-二甲基吡唑; 吡咪唑

Database IDs

• CAS Number: 40341-04-6
• EC Number: 254-882-9
• MDL Number: MFCD00055495
• Beilstein Number: 959559
• PubChem SID: 162250361; 24869196
• PubChem CID: 38441

CALCULATED PROPERTIES

• Acid pKa: 13.426764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2840126
• LogD (pH = 7.4): 2.3594441
• Log P: 2.360504
• Molar Refractivity: 62.5447 cm^3
• Polarizability: 24.587313 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: DD8780000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H12N4

DETAILS

Sigma Aldrich - 45654

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH