methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

• ChemBase ID: 79219
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: n1c(c(nc(c1Cl)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)
• InChIKey: USYMCUGEGUFUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
• Synonyms: Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate; Methyl 3-amino-5,6-dichloro-2-pyrazinecarboxylate; 3-Amino-5,6-dichloropyrazine-2-carboxylic acid methyl ester; Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate; 3-氨基-5,6-二氯-2-吡嗪羧酸甲酯

Database IDs

• CAS Number: 1458-18-0
• EC Number: 215-947-7
• MDL Number: MFCD00010431
• PubChem SID: 24856789; 162043982
• PubChem CID: 73828

CALCULATED PROPERTIES

• Acid pKa: 16.317385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7912035
• LogD (pH = 7.4): 1.7912035
• Log P: 1.7912035
• Molar Refractivity: 50.1436 cm^3
• Polarizability: 18.304564 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-230°C; 230-233 °C(lit.); 230-233°C; 232 - 233°C
• Hydrophobicity(logP): -1.388

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H5Cl2N3O2

DETAILS

Sigma Aldrich - 277878

Packaging
1, 5 g in glass bottle