4-{[(5-amino-6-cyanopyrazin-2-yl)methyl]amino}benzoic acid

• ChemBase ID: 138373
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1cc(ccc1C(=O)O)NCc1cnc(c(n1)C#N)N
• Canonical SMILES: N#Cc1nc(CNc2ccc(cc2)C(=O)O)cnc1N
• InChI: InChI=1S/C13H11N5O2/c14-5-11-12(15)17-7-10(18-11)6-16-9-3-1-8(2-4-9)13(19)20/h1-4,7,16H,6H2,(H2,15,17)(H,19,20)
• InChIKey: KTQXGFMQHZQJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-amino-6-cyanopyrazin-2-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(5-amino-6-cyanopyrazin-2-yl)methyl]amino}benzoic acid
• Synonyms: 4-[N-(2-Amino-3-cyano-5-pyrazinylmethyl)amino]benzoic acid; 4-[N-(2-氨基-3-氰基-5-吡嗪基甲基)氨基]苯甲酸

Database IDs

• CAS Number: 100900-25-2
• MDL Number: MFCD00006138
• PubChem SID: 162232629
• PubChem CID: 854015

CALCULATED PROPERTIES

• Acid pKa: 4.722671
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.364594
• LogD (pH = 7.4): -2.1417587
• Log P: 0.4816851
• Molar Refractivity: 73.6481 cm^3
• Polarizability: 26.46542 Å^3
• Polar Surface Area: 124.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H11N5O2