Basic information
- CAS
1137-67-3- Standard SMILES
c1cncc(-c2nc3ccccc3[nH]2)c1- InChIKey
BOUOQESVDURNSB-UHFFFAOYSA-N- Molecular formula
- C12H9N3
- Average molar mass
- 195.22 g/mol
- Monoisotopic mass
- 195.0796473
Names & identifiers
- Preferred name
- 2-(pyridin-3-yl)-1H-1,3-benzodiazole
- IUPAC
- 2-pyridin-3-yl-1H-benzimidazole
- English name
- 2-(3-Pyridyl)-1H-benzimidazole 97
- Molecular formula
- C12H9N3
- Molecular weight
- 195.22
Names & synonyms
2-(pyridin-3-yl)-1H-1,3-benzodiazoleRefChem:462104626-387-11137-67-32-(3-Pyridyl)benzimidazole2-(Pyridin-3-yl)-1H-benzo[d]imidazole2-pyridin-3-yl-1H-benzimidazole2-(3-Pyridyl)-1H-benzimidazole1H-Benzimidazole, 2-(3-pyridinyl)-2-(3-Pyridyl)-Benzimidazole2-(3-Pyridinyl)-1H-benzimidazoleMFCD00022665
Show more names
2-(3-PYRIDYL)-1H-BENZIMID2-(3-Pyridyl)benzimidazole,97%2-(3-pyridinyl)-3aH-benzimidazole2-(3-Pyridyl)-1H-benzimidazole 97%2-(3-Pyridyl)-1H-benzimidazole 97
2-Pyridin-3-yl-1H-benzoimidazole2-(pyridin-3-yl)-1H-benzimidazole2-Pyridin-3-Yl-1~{h}-BenzimidazoleCHEMBL83103MLS000553255MLS000736696SCHEMBL1519746Benzimidazole, 2-(3-pyridyl)-
Database identifiers
- CAS
1137-67-3- PubChem CID
- 247635
- DTXSID
DTXSID40289655- ChEMBL
CHEMBL83103
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Melting point
- 253 · 253-257 °C(lit.)
- Boiling point
- 430.1 · 430.1±47.0 °C(Predicted)
- Density
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 10 mg/ml; Ethanol: 15 mg/ml; Ethanol:PBS (pH 7.2) (1:3): 0.25 mg/ml
- form
- A crystalline solid
- pka
- 10.89 · 10.89±0.10(Predicted)
- InChI
- 1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
- InChIKey
- BOUOQESVDURNSB-UHFFFAOYSA-N
- SMILES
- c1cncc(c1)-c2nc3ccccc3[nH]2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
Description2-(3-pyridyl)-Benzimidazole is a synthetic intermediate useful for pharmaceutical synthesis.
Uses2-(3-Pyridyl)-benzimidazole is an Aminopyrine N-Demethylase inhibitor[1].
Suppliers52 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药
Related reactions
3 records
Compound notes
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