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

• ChemBase ID: 158410
• Molecular Formular: C8H15N5O
• Molecular Mass: 197.2376
• Monoisotopic Mass: 197.12766013
• SMILES: CCC(C)Nc1nc(nc(n1)OC)N
• Canonical SMILES: CCC(Nc1nc(N)nc(n1)OC)C
• InChI: InChI=1S/C8H15N5O/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h5H,4H2,1-3H3,(H3,9,10,11,12,13)
• InChIKey: FUNDQXLDYFURSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(butan-2-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-methoxy-2-N-(sec-butyl)-1,3,5-triazine-2,4-diamine
• Synonyms: Terbumeton-desethyl; 2-Amino-4-tert-butylamino-6-methoxy-1,3,5-triazine; Desethylterbumetone; 去乙基特丁通; 特丁通-去乙基; 2-氨基-4-叔丁氨基-6-甲氧基-1,3,5-三嗪

Database IDs

• CAS Number: 30125-64-5
• MDL Number: MFCD00144060
• Beilstein Number: 516008
• PubChem SID: 162252546; 24862483
• PubChem CID: 186157

CALCULATED PROPERTIES

• Polarizability: 19.86387 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.447626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5125481
• LogD (pH = 7.4): 1.671706
• Log P: 1.6741763
• Molar Refractivity: 57.4084 cm^3

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): C8H15N5O

DETAILS

Sigma Aldrich - 36514

Legal Information
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