Basic information
- CAS
931-03-3- Standard SMILES
O=C(O)c1cc[nH]c1- InChIKey
DOYOPBSXEIZLRE-UHFFFAOYSA-N- Molecular formula
- C5H5NO2
- Average molar mass
- 111.1 g/mol
- Monoisotopic mass
- 111.0320284
Overview
Pyrrole-3-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
Names & identifiers
- Preferred name
- Pyrrole-3-carboxylic acid
- IUPAC
- 1H-pyrrole-3-carboxylic acid
- English name
- Pyrrole-3-carboxylic acid
- Molecular formula
- C5H5NO2
- Molecular weight
- 111.1
Names & synonyms
Pyrrole-3-carboxylic acid1H-pyrrole-3-carboxylic acid931-03-3CHEBI:68076D4DY7P2L2DRefChem:177900635-094-8MFCD008005943-pyrrolecarboxylic acidCHEMBL79155SCHEMBL153032Pyrrole-3-carboxylic acid, >=96%
Show more names
EOS-615781H-Pyrrole-3-carbPyrrole-3-Carboxylic3-Carboxy-1H-pyrrolePyrrole-3-carboxylate1H-Pyrrole-3-carboxylicPyrrole-3-carboxylicAci1H-Pyrrole-3-carboxylatePyrrole-3-carboxylicAcid>
AC-709FG-0412EN300-73588pyrrole-3-carboxylicacidQ271365691H-pyrrole-3-carboxylicacid3-CARBOXYPYRROLE1H-pyrrol-3-carbonsaure
Database identifiers
- CAS
931-03-3- PubChem CID
- 101030
- DTXSID
DTXSID90900989- ChEMBL
CHEMBL79155- ChEBI
CHEBI:68076- UNII
- D4DY7P2L2D
- EC Number
- 635-094-8
- Nikkaji
- J457.360I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 209 °C · 209°C
- Boiling point
- 340.3 · 340.3±15.0 °C(Predicted)
- Density
- 1.383 · 1.383±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1 · pK1:4.453 (25°C)
- color
- White to Light orange to Yellow
- Water Solubility
- Soluble in water.
- BRN
- 108642 · 108642
- InChI
- 1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
- InChIKey
- DOYOPBSXEIZLRE-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc[nH]c1
- CAS DataBase Reference
- 931 · 931-03-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 301 · P301+P312+P330-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P301+P312+P330-P305+P351+P338
Chemistry & industry
Applications
UsesPyrrole-3-carboxylic Acid is used in the preparation of isoindolinone compds. as cereblon inhibitors and GSPT1 degraders.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安徽勇晟医药科技有限公司181-3307-5798 18017383231 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
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重庆科脉材料科技有限公司17830741407 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
杭州东帆化学有限公司86-0571-85151182
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海舒盟医药科技有限公司021-54540637 18621091017 · [email protected]
同创医药(苏州)有限公司0512-63263366 18912765016 · [email protected]
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南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
越林试剂021-62960152 · [email protected]
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无锡中坤生化科技有限公司+86 0510-85629785
杭州迈世腾药物科技有限公司0571-82896630 18969958410 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
苏州月朗星稀化学有限公司0512-62857507 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
湖南华腾制药有限公司400-8592883 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
Additional notes
DefinitionChEBI: A pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum.
Related reactions
36 records
Compound notes
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