methyl 4-hydrazinyl-3-methoxybenzoate

• ChemBase ID: 243742
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C(=O)(c1cc(c(cc1)NN)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)NN
• InChI: InChI=1S/C9H12N2O3/c1-13-8-5-6(9(12)14-2)3-4-7(8)11-10/h3-5,11H,10H2,1-2H3
• InChIKey: KLRXHYADHYXIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydrazinyl-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-hydrazinyl-3-methoxybenzoate
• Synonyms: methyl 4-hydrazinyl-3-methoxybenzoate

Database IDs

• MDL Number: MFCD19201437
• PubChem SID: 164299652
• PubChem CID: 55279613

CALCULATED PROPERTIES

• Acid pKa: 16.453533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1501336
• LogD (pH = 7.4): 1.2098207
• Log P: 1.2106941
• Molar Refractivity: 54.2532 cm^3
• Polarizability: 19.858118 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%