bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid

• ChemBase ID: 51451
• Molecular Formular: C8H14N8O6S
• Molecular Mass: 350.31176
• Monoisotopic Mass: 350.07570121
• SMILES: S(=O)(=O)(O)O.c1(c(c[nH]n1)C(=O)N)N.c1(c(c[nH]n1)C(=O)N)N
• Canonical SMILES: OS(=O)(=O)O.NC(=O)c1c[nH]nc1N.NC(=O)c1c[nH]nc1N
• InChI: InChI=1S/2C4H6N4O.H2O4S/c2*5-3-2(4(6)9)1-7-8-3;1-5(2,3)4/h2*1H,(H2,6,9)(H3,5,7,8);(H2,1,2,3,4)
• InChIKey: UMPKASYMNORSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid; bis(5-amino-1H-pyrazole-4-carboxamide); sulfuric acid
• IUPAC Traditional name: bis(3-amino-1H-pyrazole-4-carboxamide); sulfuric acid; bis(3-amino-2H-pyrazole-4-carboxamide); sulfuric acid
• Synonyms: 3-Amino-4-pyrazolecarboxamide hemisulfate salt; 3-Amino-1H-pyrazole-4-carboxamide hemisulfate; 3-Amino-4-pyrazolecarboxamide hemisulfate; 3-Amino-1H-pyrazole-4-carboxamide hemisulfate; 3-Amino-1H-pyrazole-4-carboxamide hemisulphate; 5-amino-1H-pyrazole-4-carboxamide hemisulfate; 3-氨基-4-吡唑甲酰胺 半硫酸盐; 3-氨基吡唑-4-酰胺 半硫酸盐

Database IDs

• CAS Number: 27511-79-1
• EC Number: 248-503-6
• MDL Number: MFCD00013093
• Beilstein Number: 3767200
• PubChem SID: 162056214; 24849280
• PubChem CID: 2723907

CALCULATED PROPERTIES

• Acid pKa: 12.423975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45773965
• LogD (pH = 7.4): -0.4564127
• Log P: -0.4563983
• Molar Refractivity: 33.8377 cm^3
• Polarizability: 11.219623 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 °C (dec.)(lit.); ca 232°C dec.

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Salt Data: 1/2 H2SO4
• Empirical Formula (Hill Notation): C4H6N4O · 0.5H2SO4

DETAILS

Sigma Aldrich - 153052

Packaging
5 g in glass bottle
Application
Reactant involved in synthesis of:
• Triazines and their phosphorus analogs1
• Pyrazolo[3,4-d]pyrimidines for use as cyclin-dependent kinase 2 inhibitors2