2-methoxy-3-(propan-2-yl)pyrazine

• ChemBase ID: 1533
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: COc1nccnc1C(C)C
• Canonical SMILES: COc1nccnc1C(C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
• InChIKey: NTOPKICPEQUPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(propan-2-yl)pyrazine
• IUPAC Traditional name: 2-methoxy-3-isopropylpyrazine
• Synonyms: 2-Isopropyl-3-methoxypyrazine; 2-Methoxy-3-Isopropylpyrazine; IPMP; 2-Isopropyl-3-methoxypyrazine; 3-Isopropyl-2-methoxypyrazine; Isopropyl methoxy pyrazine; 2-异丙基-3-甲氧基吡嗪

Database IDs

• CAS Number: 25773-40-4
• EC Number: 247-256-1
• MDL Number: MFCD00006135
• PubChem SID: 24854600; 160964990; 46507490
• PubChem CID: 33166
• Chemspider ID: 30649
• Wikipedia Title: Isopropyl_methoxy_pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3495694
• LogD (pH = 7.4): 1.3495795
• Log P: 1.3495796
• Molar Refractivity: 42.3138 cm^3
• Polarizability: 16.50683 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -0.39
• Solubility (Water): 6.14e+01 g/l

PROPERTIES

Physical Property

• Flash Point: 152.6 °F; 67 °C
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

MP Biomedicals - 05211641

MP Biomedicals Rare Chemical collection

DrugBank - DB01760

Drug information: experimental

Sigma Aldrich - 243132

Packaging
1, 5 g in glass bottle