4-amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 101601
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: n1c(ncc(c1N)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCCCC1
• InChI: InChI=1S/C10H13N5/c11-6-8-7-13-10(14-9(8)12)15-4-2-1-3-5-15/h7H,1-5H2,(H2,12,13,14)
• InChIKey: DIMBMIZSLPVIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-piperidino-5-pyrimidinecarbonitrile; 4-Amino-2-(1-piperidinyl)pyrimidine-5-carbonitrile; 4-氨基-2-(1-哌啶基)嘧啶-5-甲腈

Database IDs

• CAS Number: 90973-23-2
• MDL Number: MFCD03427268
• PubChem SID: 162086807; 24880136
• PubChem CID: 2794592

CALCULATED PROPERTIES

• Acid pKa: 18.596884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3050823
• LogD (pH = 7.4): 1.3085153
• Log P: 1.3085592
• Molar Refractivity: 59.9744 cm^3
• Polarizability: 21.141819 Å^3
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13N5

DETAILS

Sigma Aldrich - 563854

Packaging
1 g in glass bottle