2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate

• ChemBase ID: 84917
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: [n+]1(c(c(nc(c1)CCl)C#N)N)[O-]
• Canonical SMILES: ClCc1c[n+]([O-])c(c(n1)C#N)N
• InChI: InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3H,1,9H2
• InChIKey: MOTPZQHCPMUIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate
• IUPAC Traditional name: 2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate
• Synonyms: 3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide; 2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate; 3-氨基-6-(氯甲基)-2-吡嗪甲腈-4-氧化物

Database IDs

• CAS Number: 40127-89-7
• EC Number: 254-799-8
• MDL Number: MFCD00006123
• PubChem SID: 24853216; 162072033
• PubChem CID: 590834

CALCULATED PROPERTIES

• Acid pKa: 14.286872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38364348
• LogD (pH = 7.4): -0.3836435
• Log P: -0.38364345
• Molar Refractivity: 44.0502 cm^3
• Polarizability: 15.818288 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5ClN4O

DETAILS

Sigma Aldrich - 221139

Packaging
1, 5 g in glass bottle