N'-(2-methoxy-4-phenylphenyl)(propan-2-yloxy)carbohydrazide

• ChemBase ID: 157437
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: CC(C)OC(=O)NNc1ccc(cc1OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1NNC(=O)OC(C)C)c1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-10-9-14(11-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
• InChIKey: MLACKAKJFLATJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methoxy-4-phenylphenyl)(propan-2-yloxy)carbohydrazide
• IUPAC Traditional name: N'-(2-methoxy-4-phenylphenyl)isopropoxycarbohydrazide
• Synonyms: N′-(4-Methoxybiphenyl-3-yl)hydrazinecarboxylic acid isopropyl ester; Bifenazate; N′-(4-甲氧基联苯-3-基)肼羧酸异丙酯; 联苯肼酯

Database IDs

• CAS Number: 149877-41-8
• EC Number: 442-820-5
• MDL Number: MFCD03792817
• Beilstein Number: 9632665
• PubChem SID: 162251574
• PubChem CID: 71312491

CALCULATED PROPERTIES

• Acid pKa: 13.825605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.954143
• LogD (pH = 7.4): 3.9541428
• Log P: 3.954143
• Molar Refractivity: 86.5369 cm^3
• Polarizability: 34.1949 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H20N2O3

DETAILS

Sigma Aldrich - 32504

Legal Information
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