Basic information
- CAS
1204-06-4- Standard SMILES
O=C(O)C=Cc1c[nH]c2ccccc12- InChIKey
PLVPPLCLBIEYEA-UHFFFAOYSA-N- Molecular formula
- C11H9NO2
- Average molar mass
- 187.19 g/mol
- Monoisotopic mass
- 187.06332853
Overview
3-indoleacrylic acid has been reported in Lens culinaris, Chondria, and Chondria atropurpurea with data available.
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-(1H-indol-3-yl)-
- IUPAC
- 3-(1H-indol-3-yl)prop-2-enoic acid
- English name
- 3-Indoleacrylic acid
- Molecular formula
- C11H9NO2
- Molecular weight
- 187.19
Names & synonyms
2-Propenoic acid, 3-(1H-indol-3-yl)-3-(1H-indol-3-yl)prop-2-enoic acidRefChem:4820281204-06-4Indole-3-acrylic4-iodanylphenol4-iodanylaniline2-Propenoic ac2-Propenoic acid, 3-(1-H-indol-3-yl)indol-3-acrylic acidA8201243-Indoleacrylic acid D4
Show more names
INDOLE-3-ACRYLIC ACIDINDOLE ACRYLIC ACIDBETA-INDOLEACRYLIC ACIDTRANS-INDOLE-3-ACRYLIC ACIDIndol-acrylate3-IndoleacrylicRARECHEM BK HD 0025TIMTEC-BB SBB003692Indoleacrylicacid97%
SCHEMBL179873orb1685610orb3141480DTXSID2041048SCHEMBL29374397ARD2385D4s6105AKOS028108383
Database identifiers
- CAS
1204-06-4- PubChem CID
- 14558
- DTXSID
DTXSID2041048
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 185 °C · 185 °C (dec.)(lit.)
- Boiling point
- 321.94 °C · 321.94°C (rough estimate)
- Density
- 1.1963 · 1.1963 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- room temp
- form
- powder
- pka
- 4.59 · 4.59±0.10(Predicted)
- color
- white to light yellow
- Water Solubility
- freely soluble
- BRN
- 6317 · 6317
- InChI
- InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)
- InChIKey
- PLVPPLCLBIEYEA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CC1C2=C(NC=1)C=CC=C2
- CAS DataBase Reference
- 1204 · 1204-06-4(CAS DataBase Reference)
- FDA UNII
- 83 X500J040 · 83X500J040
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NL3680000
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
Uses & manufacturing
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing Information2-Propenoic acid, 3-(1H-indol-3-yl)-: ACTIVE
Applications
Uses3-Indoleacrylic acid has been used in the induction of ribokinase expression in E. coli.
General Description3-Indoleacrylic acid (IAA) is a chemical used for the induction of gene transcription. This expression system requires that the gene of interest is cloned in plasmids containing the trpE promoter.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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