5-methyl-5H,6H,7H-cyclopenta[b]pyrazine

• ChemBase ID: 145909
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: CC1CCc2c1nccn2
• Canonical SMILES: CC1CCc2c1nccn2
• InChI: InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
• InChIKey: YZEFQPIMXZVPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
• IUPAC Traditional name: 5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
• Synonyms: 5H-5-Methyl-6,7-dihydrocyclopenta[b]pyrazine; 5-Methyl-6,7-dihydrocyclopentapyrazine; 6,7-Dihydro-5-methylcyclopentapyrazine; 6,7-二氢-5-甲基-5H-环戊二烯并吡嗪; 6,7-二氢-5-甲基环戊基吡嗪

Database IDs

• CAS Number: 23747-48-0
• EC Number: 245-864-1
• MDL Number: MFCD00040997
• PubChem SID: 162240109; 24901627
• PubChem CID: 32065
• FEMA ID: 3306
• Council of Europe Number: 2314
• Flavis Number: 14.037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8363812
• LogD (pH = 7.4): 0.8364044
• Log P: 0.8364047
• Molar Refractivity: 38.3523 cm^3
• Polarizability: 15.015429 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-203°C; 96-99 °C/20 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.055 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527(lit.)
• Organoleptic: earthy; peanut

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10N2

DETAILS

Sigma Aldrich - W330604

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100, 250 g in glass bottle
Packaged in glass bottles