1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine

• ChemBase ID: 129970
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: N1=C2NCCCN2CCC1
• Canonical SMILES: C1CNC2=NCCCN2C1
• InChI: InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
• InChIKey: FVKFHMNJTHKMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine; 1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
• IUPAC Traditional name: 1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine; triazabicyclodecene
• Synonyms: Triazabicyclodecene; Hhpp; TBD; 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine; 1,5,7-Triazabicyclo[4.4.0]dec-5-ene; 1,3,4,6,7,8-六氢-2H-嘧啶并[1,2-a]嘧啶; 1,5,7-三氮杂二环[4.4.0]癸-5-烯

Database IDs

• CAS Number: 5807-14-7
• EC Number: 227-367-1
• MDL Number: MFCD00043003
• Beilstein Number: 3242
• PubChem SID: 162224256; 24889385; 24861334
• PubChem CID: 79873
• Chemspider ID: 72164
• Wikipedia Title: Triazabicyclodecene

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8345432
• LogD (pH = 7.4): -2.8333185
• Log P: -0.4190985
• Molar Refractivity: 40.9773 cm^3
• Polarizability: 15.167609 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C; 125-130 °C(lit.); 125-132 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; R34
• Safety Statements: 26-36/37/39-45; S26 S36/37/39 S45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - 345571

Packaging
5 g in glass bottle

Sigma Aldrich - 90605

Other Notes
Guanidine base which is about 100 times more basic than tetramethylguanidine1; Powerful base for tautomerizing pyrrocorphins and for other reactions2,3