5-methoxy-1H-1,3-benzodiazole

• ChemBase ID: 3751
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: COc1ccc2[nH]cnc2c1
• Canonical SMILES: COc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
• InChIKey: ILMHAGCURJPNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazole; 5-methoxy-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxybenzimidazole; @5-methoxybenzimidazole
• Synonyms: 5-Methoxybenzimidazole; 5-Methoxy-1H-benzimidazole; 5-Methoxybenzimidazole; 5-甲氧基苯并咪唑

Database IDs

• CAS Number: 4887-80-3
• EC Number: 225-502-9
• MDL Number: MFCD00272526
• PubChem SID: 160967189; 46508564; 24873794
• PubChem CID: 78598

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.580836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3240095
• LogD (pH = 7.4): 1.3243628
• Log P: 1.3243673
• Molar Refractivity: 40.5487 cm^3
• Polarizability: 16.860819 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.41
• LOG S: -1.42
• Solubility (Water): 5.60e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 121-126 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

DrugBank - DB04130

Drug information: experimental

Sigma Aldrich - 515108

Packaging
5 g in glass bottle