2-N-(butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine

• ChemBase ID: 158480
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: CCC(C)Nc1nc(nc(n1)Cl)N
• Canonical SMILES: CCC(Nc1nc(N)nc(n1)Cl)C
• InChI: InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)
• InChIKey: VMYDDULRGBGGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: sebuthylazine-desethyl
• Synonyms: Desethylsebutylazine; Sebuthylazin-desethyl; 去乙基另丁津; 另丁津-去乙基

Database IDs

• CAS Number: 37019-18-4
• MDL Number: MFCD00144059
• Beilstein Number: 783753
• PubChem SID: 24862479; 162252616
• PubChem CID: 5018112

CALCULATED PROPERTIES

• Acid pKa: 14.488593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0583937
• LogD (pH = 7.4): 2.0615714
• Log P: 2.061612
• Molar Refractivity: 56.4978 cm^3
• Polarizability: 19.368275 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H12ClN5

DETAILS

Sigma Aldrich - 36511

Legal Information
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