2-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

• ChemBase ID: 156270
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: CCNc1nc(nc(n1)OC)N
• Canonical SMILES: CCNc1nc(OC)nc(n1)N
• InChI: InChI=1S/C6H11N5O/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)
• InChIKey: MZOHHVOQVUFCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: atraton-DE-I-propyl
• Synonyms: 2-Amino-4-ethylamino-6-methoxy-1,3,5-triazine; Atraton-desisopropyl; 2-氨基-4-乙氨基-6-甲氧基-1,3,5-三嗪; 去异丙基莠去通

Database IDs

• CAS Number: 30360-56-6
• MDL Number: MFCD00142858
• Beilstein Number: 8453
• PubChem SID: 162250408; 24862486
• PubChem CID: 35107

CALCULATED PROPERTIES

• Acid pKa: 14.896534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.563455
• LogD (pH = 7.4): 0.7324231
• Log P: 0.73507893
• Molar Refractivity: 48.4656 cm^3
• Polarizability: 16.212542 Å^3
• Polar Surface Area: 85.95 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): C6H11N5O

DETAILS

Sigma Aldrich - 36516

Legal Information
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