N'-(propan-2-yl)pyridine-4-carbohydrazide; phosphoric acid

• ChemBase ID: 138232
• Molecular Formular: C9H16N3O5P
• Molecular Mass: 277.214201
• Monoisotopic Mass: 277.08275726
• SMILES: CC(C)NNC(=O)c1ccncc1.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CC(NNC(=O)c1ccncc1)C
• InChI: InChI=1S/C9H13N3O.H3O4P/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;1-5(2,3)4/h3-7,11H,1-2H3,(H,12,13);(H3,1,2,3,4)
• InChIKey: YPDVTKJXVHYWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(propan-2-yl)pyridine-4-carbohydrazide; phosphoric acid
• IUPAC Traditional name: iproniazid; phosphoric acid
• Synonyms: Isonicotinic acid 2-isopropylhydrazide phosphate salt; Iproniazid phosphate salt; 异烟酸 2-异丙基酰肼 磷酸盐; 异丙烟肼 磷酸盐

Database IDs

• CAS Number: 305-33-9
• MDL Number: MFCD00012831
• PubChem SID: 162232490
• PubChem CID: 9367

CALCULATED PROPERTIES

• Acid pKa: 13.657229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2979463
• LogD (pH = 7.4): 0.3066845
• Log P: 0.30679703
• Molar Refractivity: 60.9585 cm^3
• Polarizability: 19.215254 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H13N3O · H3O4P

DETAILS

Sigma Aldrich - I12654

Biochem/physiol Actions
Non-selective MAO-A/B inhibitor.