Basic information
- CAS
53484-17-6- Standard SMILES
Cn1cnc2cc(C(=O)O)ccc21- InChIKey
KAJLCBKTWRUQOI-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Names & identifiers
- Preferred name
- 1-Methyl-1H-benzimidazole-5-carboxylic acid
- IUPAC
- 1-methylbenzimidazole-5-carboxylic acid
- English name
- 1-Methyl-1H-benzimidazole-5-carboxylic acid
- Molecular formula
- C9H8N2O2
- Molecular weight
- 176.17
Names & synonyms
53484-17-61-Methyl-1H-benzimidazole-5-carboxylic acid1-methyl-1H-1,3-benzodiazole-5-carboxylic acidDTXSID20406742RefChem:433812DTXCID30357594834-729-81-methylbenzimidazole-5-carboxylic acid1-methyl-1H-benzo[d]imidazole-5-carboxylic acidMFCD06809665CHEMBL32873691-Methylbenzodiazole-5-carboxylic acid
Show more names
5-Carboxy-1-methyl-1H-benzimidazole1-Methyl-1H-benzimidazole-5-carboxylicacid97%1-methyl-1H-benzo[d]imidazol-5-carboxylic acid1-Methyl-1H-benzimidazole-5-carboxylic acid 97%1H-Benzimidazole-5-carboxylicacid,1-methyl-(9CI)
1-Methyl-1H-1,3-benzimidazole-5-carboxylic acid1H-Benzimidazole-5-carboxylic acid, 1-methyl-SCHEMBL599310SCHEMBL5982464BDBM50017193SBB013682STK6675751-methylbenzimidazol-5-carboxylic acid
Database identifiers
- CAS
53484-17-6- PubChem CID
- 4913063
- DTXSID
DTXSID20406742- ChEMBL
CHEMBL3287369- EC Number
- 834-729-8
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 300 · >300(dec.)
- Boiling point
- 411.1 · 411.1±37.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.92 · 2.92±0.30(Predicted)
- Appearance
- Light brown to gray Solid
- InChI
- InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
- InChIKey
- KAJLCBKTWRUQOI-UHFFFAOYSA-N
- SMILES
- C1N(C)C2=CC=C(C(O)=O)C=C2N=1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Note
- Harmful
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers58 total
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
北京炎礼生物科技有限公司18600731423 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海凌飞医药科技有限公司15618928656 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
青岛凯亚隆医药科技有限公司053288191853 13061484198
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
上海毓川医药科技有限公司02161555100
北京博恩康达医药科技有限公司13261021908 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
南京艾比克斯生化科技有限公司025-87193546 18652950785 · [email protected]
上海擎苍化学科技有限公司00000000000 · [email protected]
上海前衍生物科技有限公司02781293128 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
上海康满林生物医药有限公司68080707 15021879576 · [email protected]
河北唯特医药科技有限公司13180081292 13180081292 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
艾览（上海）化工科技有限公司400-668-9898 · [email protected]
上海篆乾生物科技有限公司15721176654;15710104046 · [email protected]
上海濮皓化学科技有限公司13761817188 · [email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
上海祺弘医药科技有限公司13482681346 18117455885 · [email protected]
Related reactions
19 records
Compound notes
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