Basic information
- Standard SMILES
COC(=O)c1ccc2cc[nH]c2c1- InChIKey
AYYOZKHMSABVRP-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Names & identifiers
- Preferred name
- Methyl indole-6-carboxylate
- IUPAC
- methyl 1H-indole-6-carboxylate
- English name
- Methyl indole-6-carboxylate
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
Methyl indole-6-carboxylate50820-65-0Indole-6-carboxylic acid methyl esterDTXSID80348674RefChem:817801DTXCID10299746610-576-0methyl 1H-indole-6-carboxylate1H-indole-6-carboxylic acid, methyl esterMFCD002110631H-indole-6-carboxylic acid methyl ester6-methoxycarbonylindole
Show more names
e-6-carboxyLRARECHEM AL BF 1265Methyindole-6-carboxylateTheindole -6-Methyl forMateMethyleindole-6-carboxylate6-(Methoxycarbonyl)-1H-indoleMethylIndole-6-carboxylate>
Indole-7-carboxylate6-carbomethoxyindoleIndole-6-carboxylateA1COXmethyl 6-indolecarboxylatemethyl indole-6carboxylatemethyl-6-indolecarboxylatemethyl-indole-6-caroxylate
Database identifiers
- CAS
50820-65-0- PubChem CID
- 639844
- DTXSID
DTXSID80348674- ChEMBL
CHEMBL4212523- EC Number
- 610-576-0
- Nikkaji
- J258.259G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 76 · 76-80 °C (lit.)
- Boiling point
- 331.7 · 331.7±15.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- pka
- 15.8 · 15.80±0.30(Predicted)
- form
- Powder or Crystalline Powder
- color
- White to pale brown
- BRN
- 141837 · 141837
- InChI
- InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
- InChIKey
- AYYOZKHMSABVRP-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(C(OC)=O)=C2)C=C1
- CAS DataBase Reference
- 50820 · 50820-65-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (97.7%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesAn indole compound for treating pain, inflammation and other conditions.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Wuhan EnTai Technology Development Co,.Ltd86-27-82330560 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉永璨生物科技有限公司17702719238 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
南京爱珂医药科技有限公司025-58395930 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
杭州东帆化学有限公司86-0571-85151182
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海舒盟医药科技有限公司021-54540637 18621091017 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
斯芬克司药物研发（天津）股份有限公司022-66211289-843 13672102692 · [email protected]
同创医药(苏州)有限公司0512-63263366 18912765016 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
安徽实特医药科技有限公司086-21-50829787 13621628489 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
205 records
Linked notes
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