4-amino-2-hydroxybenzoic acid; pyridine-4-carbohydrazide

• ChemBase ID: 130701
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: c1cc(c(cc1N)O)C(=O)O.c1cnccc1C(=O)NN
• Canonical SMILES: Nc1ccc(c(c1)O)C(=O)O.NNC(=O)c1ccncc1
• InChI: InChI=1S/C7H7NO3.C6H7N3O/c8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10)
• InChIKey: RKPHTRVPGYGVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-hydroxybenzoic acid; pyridine-4-carbohydrazide
• IUPAC Traditional name: aminosalicylic acid; isoniazid
• Synonyms: Pasiniazid; pasiniazid; 异烟肼 对氨基水杨酸盐; 帕司烟肼

Database IDs

• CAS Number: 2066-89-9
• EC Number: 218-183-2
• MDL Number: MFCD00079376
• PubChem SID: 162224979
• PubChem CID: 16367

CALCULATED PROPERTIES

• Acid pKa: 3.6753502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8583485
• LogD (pH = 7.4): -2.2309935
• Log P: 0.8250751
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.463896 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Isonicotinic