Basic information
- CAS
36729-27-8- Standard SMILES
O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3- InChIKey
OWQQDAGRTDUORV-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
- IUPAC
- 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
- English name
- 2,3,4,9-Tetrahydro-1H-carbazole-6-carboxylic acid
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid36729-27-8DTXSID90352580RefChem:243976DTXCID60303645833-094-46,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acidMFCD00458819MLS001213028CHEMBL2443281,2,3,4-tetrahydrocarbazole-6-carboxylic acidHMS1408H04
Show more names
AURORA 13235IFLAB-BB F0914-6416CHEMBRDG-BB 4140541OTAVA-BB BB70105902706,7,8,9-tetrahydro-5H-carbazole-3-carboxylate2,3,4,9-Tetrahydro-1H-carbazole-6-carboxylic acid 97%2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid(SALTDATA: FREE)
HMS2816A24BDBM503711291H-Carbazole-6-carboxylic acid, 2,3,4,9-tetrahydro-AKOS000112816ST077232VS-02132I11568AH-034/32861034
Database identifiers
- CAS
36729-27-8- PubChem CID
- 729801
- DTXSID
DTXSID90352580
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
Solubility>32.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 266 · 266-267.5
- Boiling point
- 457.9 · 457.9±40.0 °C(Predicted)
- Density
- 1.335 · 1.335±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- pka
- 4.52 · 4.52±0.20(Predicted)
- Appearance
- White to off-white Solid
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi
Safety & regulation
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29339900
- risk_code
- 36-36/37/38-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-22
- hazard_class
- IRRITANT
- Hazard statements
- H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses2,3,4,9-Tetrahydro-1H-carbazole-6-carboxylic Acid can be used to target the main protease of SARS-CoV-2.
Suppliers35 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
Related reactions
2 records
Compound notes
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