N'-butanimidoyl-2-ethoxybenzohydrazide hydrochloride

• ChemBase ID: 139242
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: CCCC(=N)NNC(=O)c1ccccc1OCC.Cl
• Canonical SMILES: CCCC(=N)NNC(=O)c1ccccc1OCC.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-3-7-12(14)15-16-13(17)10-8-5-6-9-11(10)18-4-2;/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,15)(H,16,17);1H
• InChIKey: RNBBGYJAUHFORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-butanimidoyl-2-ethoxybenzohydrazide hydrochloride
• IUPAC Traditional name: N'-butanimidoyl-2-ethoxybenzohydrazide hydrochloride
• Synonyms: N-(2-Ethoxybenzoyl)-N′-butyrimidohydrazide hydrochloride; Benzoylamidrazone hydrochloride; N-(2-乙氧基苯甲酰基)-N′-丁酰氨基肼 盐酸盐; 苯甲酰氨基腙 盐酸盐

Database IDs

• CAS Number: 437717-21-0
• MDL Number: MFCD03791077
• PubChem SID: 24865406; 162233490
• PubChem CID: 16212619

CALCULATED PROPERTIES

• Acid pKa: 13.23966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6992122
• LogD (pH = 7.4): -0.5167422
• Log P: 1.7133394
• Molar Refractivity: 91.5289 cm^3
• Polarizability: 26.754787 Å^3
• Polar Surface Area: 74.21 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: 36/37/38
• Safety Statements: 26
• 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: ≥90% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H19N3O2 · HCl