4-aminopyrimidine-5-carbonitrile

• ChemBase ID: 86074
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: n1c(c(cnc1)C#N)N
• Canonical SMILES: N#Cc1cncnc1N
• InChI: InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
• InChIKey: JAIYUIOGVNRXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-aminopyrimidine-5-carbonitrile
• Synonyms: 4-Amino-5-pyrimidinecarbonitrile; 4-Aminopyrimidine-5-carbonitrile; 4-Amino-5-cyanopyrimidine; 4-Aminopyrimidine-5-carbonitrile; 4-氨基-5-嘧啶甲腈; 4-氨基-嘧啶-5-腈

Database IDs

• CAS Number: 16357-69-0
• MDL Number: MFCD00054552
• PubChem SID: 162073190; 24871666
• PubChem CID: 737208

CALCULATED PROPERTIES

• Acid pKa: 18.321661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32876045
• LogD (pH = 7.4): -0.32863835
• Log P: -0.32863677
• Molar Refractivity: 33.4578 cm^3
• Polarizability: 11.540871 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 247 - 249°C; 251-255 °C(lit.); 255°C
• Hydrophobicity(logP): -0.785

Safety Information

• Storage Warning: Harmful; Moisture Sensitive
• 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; 20/21/22-37/38-41-43
• Safety Statements: 26-36/37/39; 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H318-H332-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%; 96%; 97%
• Empirical Formula (Hill Notation): C5H4N4

DETAILS

Sigma Aldrich - 479969

Packaging
1, 5 g in glass bottle