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Basic information
- CAS
23249-97-0- Standard SMILES
O=C(O)CCc1nc2ccccc2[nH]1- InChIKey
XYWJNTOURDMTPI-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2
- Average molar mass
- 190.2 g/mol
- Monoisotopic mass
- 190.07422757
Names & identifiers
- Preferred name
- Procodazole
- IUPAC
- 3-(1H-benzimidazol-2-yl)propanoic acid
- English name
- 2-Benzimidazolepropionic acid
- Molecular formula
- C10H10N2O2
- Molecular weight
- 190.2
Names & synonyms
Procodazole23249-97-02-Benzimidazolepropionic acid1H-Benzimidazole-2-propanoic acidProcodazolPropazolEstimulocelProcodazole [INN]Procodazolum2-(2-Carboxyethyl)benzimidazoleProcodazol [INN-Spanish]Procodazolum [INN-Latin]
Show more names
3-(1H-propazoleAKOS AUF2065IFLAB-BB F0852-0156
NSC 35790NSC-35790DTXSID5045093UNII-SG5IU7FD3RSG5IU7FD3Rbeta-(2-Benzimidazole)propionic acidbeta-(2-Benzimidazolyl)propionic acidAL-1241
Database identifiers
- CAS
23249-97-0- PubChem CID
- 65708
- DTXSID
DTXSID5045093- ChEMBL
CHEMBL596009- ChEBI
CHEBI:134840- UNII
- SG5IU7FD3R
- EC Number
- 628-218-7
- Nikkaji
- J16.767C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 229 · 229-231 °C (dec.)(lit.)
- Boiling point
- 497.9 · 497.9±28.0 °C(Predicted)
- Density
- 1.367 · 1.367±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 30 mg/mL · DMSO : ≥ 30 mg/mL (157.73 mM)
- form
- Solid
- pka
- 3.98 · 3.98±0.10(Predicted)
- color
- White to off-white
- Merck
- 13 · 13,7851
- InChI
- InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
- InChIKey
- XYWJNTOURDMTPI-UHFFFAOYSA-N
- SMILES
- C1(CCC(O)=O)NC2=CC=CC=C2N=1
- CAS DataBase Reference
- 23249 · 23249-97-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 IU7FD3R · SG5IU7FD3R
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]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.5%): 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, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (100%)；STOT SE 3 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UE7480000
- hs_code
- 29332990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
Chemistry & industry
Applications
Usesimmune stimulant
Uses2-Benzimidazolepropionic acid is suitable reagent for use in the method of generation of monoclonal antibodies against very small drug hapten, 5-benzimidazolecarboxylic acid by in vivo immunisation method and an in vitro immunisation procedure. It may be used in the synthesis of cytidine derivatives.
General Description2-Benzimidazolepropionic acid is a 2-(4-thiazolyl)benzimidazole analog. 2-Benzimidazolepropionic acid is a 2-substituted benzimidazole ligand and its dissociation constant has been evaluated. 2-Benzimidazolepropionic acid is reported to possess active antimarial activity.
Upstream & downstream products
Downstream products
Suppliers68 total
韶远科技(上海)有限公司4000665055 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
浙江珲达生物科技有限公司
Related reactions
5 records
Compound notes
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