4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile

• ChemBase ID: 158414
• Molecular Formular: C8H10N6
• Molecular Mass: 190.2052
• Monoisotopic Mass: 190.09669435
• SMILES: C1CC1Nc1nc(c(c(n1)N)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(nc1N)NC1CC1
• InChI: InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)
• InChIKey: PKTIFYGCWCQRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
• Synonyms: 4,6-Diamino-2-(cyclopropylamino)-5-pyrimidinecarbonitrile; Dicyclanil; 4,6-Diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile; 4,6-二氨基-2-(环丙基氨基)-5-氰基嘧啶; 地昔尼尔

Database IDs

• CAS Number: 112636-83-6
• MDL Number: MFCD03095705
• Beilstein Number: 9265760
• PubChem SID: 162252550; 24870117
• PubChem CID: 3081364

CALCULATED PROPERTIES

• Acid pKa: 15.240789
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.04838113
• LogD (pH = 7.4): 0.053951975
• Log P: 0.054023482
• Molar Refractivity: 55.8227 cm^3
• Polarizability: 18.632359 Å^3
• Polar Surface Area: 113.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/22-51/53
• Safety Statements: 36/37/39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H10N6

DETAILS

Sigma Aldrich - 46391

Legal Information
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