2-chloro-4-(pyrrolidin-1-yl)benzohydrazide

• ChemBase ID: 44687
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: c1(c(cc(N2CCCC2)cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C11H14ClN3O/c12-10-7-8(15-5-1-2-6-15)3-4-9(10)11(16)14-13/h3-4,7H,1-2,5-6,13H2,(H,14,16)
• InChIKey: BXTCWOZUJKWICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(pyrrolidin-1-yl)benzohydrazide
• IUPAC Traditional name: 2-chloro-4-(pyrrolidin-1-yl)benzohydrazide
• Synonyms: 2-Chloro-4-(1-pyrrolidinyl)benzenecarbohydrazide

Database IDs

• MDL Number: MFCD09152753
• PubChem SID: 162049450
• PubChem CID: 24213901

CALCULATED PROPERTIES

• Acid pKa: 13.727938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.644312
• LogD (pH = 7.4): 1.6452838
• Log P: 1.6452965
• Molar Refractivity: 66.3949 cm^3
• Polarizability: 24.27215 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%