Basic information
- CAS
354815-90-0- Standard SMILES
O=C(O)C1Nc2ccccc2C2C=CCC12- InChIKey
WRJCENKZISEXPF-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- 3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
- IUPAC
- 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
- English name
- 3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
354815-90-03a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acidDTXSID003895293A,4,5,9B-Tetrahydro-3H-Cyclopenta(C)Quinoline-4-Carboxylic AcidRefChem:505529DTXCID80340390106-952-4MurA-IN-1MFCD01593500(3AR,4S,9BS)-3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLINE-4-CARBOXYLIC ACIDMLS-0111561.00013a,4,5,9b-tetrahydro-3 h-cyclopenta[c]quinoline-4-carboxylic acid
Show more names
MurAIN1,MurA IN 1CHEMBRDG-BB 41413403H-Cyclopenta[c]quinoline-4-carboxylic acid, 3a,4,5,9b-tetrahydro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid(SALTDATA: FREE)
3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLINE-4-CARBOXYLICACIDTimTec1_008148Oprea1_268521Oprea1_423933CHEMBL492894orb1694240SCHEMBL26098723SCHEMBL31492743
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Boiling point
- 406.5 · 406.5±45.0 °C(Predicted)
- Density
- 1.25 · 1.250±0.06 g/cm3(Predicted)
- solubility
- 50 mg/mL · DMSO : 50 mg/mL (232.29 mM; Need ultrasonic)
- pka
- 2.06 · 2.06±0.20(Predicted)
- form
- Solid
- color
- Brown to black
- InChI
- 1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)
- InChIKey
- WRJCENKZISEXPF-UHFFFAOYSA-N
- SMILES
- O=C(O)C1NC2=CC=CC=C2C3C=CCC13
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- Xi,T
- Risk Statements
- 25 · 25
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, 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. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 45
- hazard_class
- IRRITANT
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
UsesMurA-IN-1 (compound 1a) is a PTPRR inhibitor, with IC50 values of 0.23 μM, 0.8 μM, 0.75 μM and 0.09 μM for PTP1B, PTPN5, PTPN7 and PTPRR, respectively[1]. (A family of human MAPK-specific protein tyrosine phosphatases)
Suppliers9 total
Aladdin Scientific[email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
北京科易通达科技发展有限公司17743531240 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
广州优南科技有限公司020-82000279 18988941452 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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