1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine

• ChemBase ID: 148971
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: CN1CCCN2C1=NCCC2
• Canonical SMILES: CN1CCCN2C1=NCCC2
• InChI: InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3
• InChIKey: OEBXWWBYZJNKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
• IUPAC Traditional name: 1-methyl-2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
• Synonyms: MTBD; 1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine; 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene; 1,3,4,6,7,8-六氢-1-甲基-2H-嘧啶并[1,2-a]嘧啶; 7-甲基-1,5,7-三氮杂二环[4.4.0]癸-5-烯

Database IDs

• CAS Number: 84030-20-6
• EC Number: 281-791-1
• MDL Number: MFCD00043004
• Beilstein Number: 7635759
• PubChem SID: 162243141; 24862083; 24885923
• PubChem CID: 123583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.572573
• LogD (pH = 7.4): -2.5717685
• Log P: -0.15712243
• Molar Refractivity: 46.272 cm^3
• Polarizability: 17.006401 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-79 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.067 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537; n20/D 1.537(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H15N3

DETAILS

Sigma Aldrich - 359505

Packaging
1, 5 mL in glass bottle

Sigma Aldrich - 69440

Other Notes
Strong and highly hindered guanidine base; it is more basic and more hindered than pentamethylguanidine1