diamino-1,3,5-triazin-2-ol

• ChemBase ID: 106695
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: Nc1nc(N)nc(O)n1
• Canonical SMILES: Nc1nc(N)nc(n1)O
• InChI: InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
• InChIKey: MASBWURJQFFLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diamino-1,3,5-triazin-2-ol
• IUPAC Traditional name: ammeline
• Synonyms: 4,6-Diamino-2-hydroxy-1,3,5-triazine; Atrazine-desethyl-desisopropyl-2-hydroxy; 4,6-Diamino-S-Triazin-2-ol; Cyanurodiamide; AMMELINE; 4,6-Diamino-2-hydroxy-1,3,5-triazine; Ammeline; Atrazine-desethyl-desisopropyl-2-hydroxy; 4,6-二氨基-2-羟基-1,3,5-三嗪; 4,6-二氨基-2-羟基-1,3,5-三嗪; 三聚氰胺二酰胺; 去乙基-去异丙基-2-羟基阿特拉津

Database IDs

• CAS Number: 645-92-1
• EC Number: 211-455-1
• MDL Number: MFCD00023186
• Beilstein Number: 5570; 607753
• PubChem SID: 24897384; 24869113; 162087310
• PubChem CID: 12583

CALCULATED PROPERTIES

• Acid pKa: 14.429901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.07212503
• LogD (pH = 7.4): -0.06936252
• Log P: -0.069327146
• Molar Refractivity: 33.7413 cm^3
• Polarizability: 10.710262 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: tech. 90%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C3H5N5O

DETAILS

MP Biomedicals - 05201046

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45613

Legal Information
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