Basic information
- CAS
306935-41-1- Standard SMILES
CC(C)n1nnc2cc(C(=O)O)ccc21- InChIKey
RUTVRAJKELSHCC-UHFFFAOYSA-N- Molecular formula
- C10H11N3O2
- Average molar mass
- 205.21 g/mol
- Monoisotopic mass
- 205.0851266
Overview
1-propan-2-yl-5-benzotriazolecarboxylic acid is a member of benzotriazoles.
Names & identifiers
- Preferred name
- Ibc 293
- IUPAC
- 1-propan-2-ylbenzotriazole-5-carboxylic acid
- English name
- 1-Isopropyl-1H-1,2,3-benzotriazole-5-carboxylic acid
- Molecular formula
- C10H11N3O2
- Molecular weight
- 205.21
Names & synonyms
306935-41-1ibc 2931-propan-2-ylbenzotriazole-5-carboxylic acidRefChem:10871331-isopropyl-1h-1,2,3-benzotriazole-5-carboxylic acidGPR109 receptor agonist-11-Isopropyl-1,2,3-benzotriazole-5-carboxylic acid1-isopropyl-1h-benzo[d][1,2,3]triazole-5-carboxylic acid1H-Benzotriazole-5-carboxylic acid, 1-(1-methylethyl)-MFCD01570664IBC-2931-Isopropylbenzotriazole-5-carboxylic acid
Show more names
IPBT-5CABUTTPARK 36\04-50IBC 293, 10 mM in DMSO1-propan-2-yl-5-benzotriazolecarboxylic acid
1-Isopropyl-1H-benzotriazole-5-carboxylic acidIBC293CHEMBL381638CCG-248413PS-31721-(propan-2-yl)-1h-1,2,3-benzotriazole-5-carboxylic acid1-Isopropyl-1H-1,2,3-benzotriazole-5-carboxylic acid, AldrichCPR1-(methylethyl)benzotriazole-5-carboxylic acid
Database identifiers
- CAS
306935-41-1
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 229 · 229-230°C
- Boiling point
- 413.9 · 413.9±18.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- Soluble in DMSO (up to 25 mg/ml).
- form
- Light brown solid
- pka
- 3.5 · 3.50±0.30(Predicted)
- color
- Off-white
- Stability
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
- CAS DataBase Reference
- 306935 · 306935-41-1(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
DescriptionIPBT-5CA (306935-41-1) is a highly selective agonist for the human orphan G-protein-coupled receptor GPR109b (EC50 = 400 nM). No activity was reported at the highly homologous high-affinity niacin receptor GPR109a.
UsesGPR109 receptor agonist-1 (Compound 3a) is a highly selective agonist of the human orphan G-protein-coupled receptor GPR109b, with the pEC50 of 6.4. GPR109 receptor agonist-1 can be used for the research of cardio-metabolic diseases[1].
Suppliers41 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [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]
上海钰康生物科技有限公司18939844854 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
Related reactions
2 records
Compound notes
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