3-chloropyrazin-2-amine

• ChemBase ID: 37019
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1cnc(c(n1)N)Cl
• Canonical SMILES: Nc1nccnc1Cl
• InChI: InChI=1S/C4H4ClN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)
• InChIKey: AEVSSZHXGJAPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyrazin-2-amine
• IUPAC Traditional name: 3-chloropyrazin-2-amine
• Synonyms: 3-Chloropyrazin-2-amine; 2-Amino-3-chloropyrazine 97%; 3-Chloro-2-pyrazinamine; 3-Chloropyrazin-2-amine; 2-Amino-3-chloropyrazine; 2-Amino-3-chloropyrazine; 2-氨基-3-氯吡嗪

Database IDs

• CAS Number: 6663-73-6; 6863-73-6
• MDL Number: MFCD04114305
• PubChem SID: 161000326
• PubChem CID: 276224

CALCULATED PROPERTIES

• Acid pKa: 17.747341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12761882
• LogD (pH = 7.4): 0.12765394
• Log P: 0.12765439
• Molar Refractivity: 32.6242 cm^3
• Polarizability: 11.695149 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-169 °C; 167 - 169°C; 167-171°C; 218-221°C
• Hydrophobicity(logP): 0.435

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H4ClN3

DETAILS

Sigma Aldrich - 720364

Packaging
1 g in glass bottle