4-amino-2-chloropyrimidine-5-carbonitrile

• ChemBase ID: 41776
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n1c(c(cnc1Cl)C#N)N
• Canonical SMILES: N#Cc1cnc(nc1N)Cl
• InChI: InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
• InChIKey: WDHFCSOENXEMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-chloropyrimidine-5-carbonitrile
• Synonyms: 4-Amino-2-chloropyrimidine-5-carbonitrile; 4-Amino-2-chloro-5-pyrimidinecarbonitrile; 4-Amino-2-chloropyrimidine-5-carbonitrile; 4-氨基-2-氯嘧啶-5-甲腈; 4-氨基-2-氯嘧啶-5-腈

Database IDs

• CAS Number: 94741-69-2
• MDL Number: MFCD00052343
• PubChem SID: 24881707; 162046539
• PubChem CID: 2801166

CALCULATED PROPERTIES

• Acid pKa: 17.891218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5799134
• LogD (pH = 7.4): 0.57991356
• Log P: 0.57991356
• Molar Refractivity: 38.9564 cm^3
• Polarizability: 13.610534 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder/flakes
• Melting Point: 200 °C (dec.)(lit.); 243-245°C; 252 °C; 252°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 22-37/38-41-43
• Safety Statements: 26-36/37/39; 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; >95%; 97%; TECH
• Empirical Formula (Hill Notation): C5H3ClN4

DETAILS

Sigma Aldrich - 597600

Packaging
1 g in glass bottle