methyl 3,5-diamino-6-chloropyrazine-2-carboxylate

• ChemBase ID: 67763
• Molecular Formular: C6H7ClN4O2
• Molecular Mass: 202.59838
• Monoisotopic Mass: 202.02575316
• SMILES: c1(c(nc(c(n1)Cl)N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)N
• InChI: InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)
• InChIKey: KOOBYHRLTYIPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
• Synonyms: Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate; Methyl 3,5-Diamino-6-chloropyrazinecarboxylate; 3,5-Diamino-6-chloro-2-pyrazinecarboxylic Acid Methyl Ester; 3,5-Diamino-6-chloropyrazine-2-carboxylic Acid Methyl Ester; Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate; 3,5-二氨基-6-氯吡嗪-2-羧酸甲酯

Database IDs

• CAS Number: 1458-01-1
• EC Number: 215-946-1
• MDL Number: MFCD01928388
• PubChem SID: 24881655; 162033498
• PubChem CID: 73827

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.473137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7324777
• LogD (pH = 7.4): 0.73251283
• Log P: 0.73251325
• Molar Refractivity: 49.2914 cm^3
• Polarizability: 17.399588 Å^3
• Polar Surface Area: 104.12 Å^2

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 211-215 °C(lit.); 212-215°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H7ClN4O2

DETAILS

Sigma Aldrich - 596833

Packaging
5, 10 g in glass bottle