Basic information
- CAS
5469-45-4- Standard SMILES
CC(=O)N/C(=C/c1ccccc1)C(=O)O- InChIKey
XODAOBAZOQSFDS-JXMROGBWSA-N- Molecular formula
- C11H11NO3
- Average molar mass
- 205.21 g/mol
- Monoisotopic mass
- 205.07389321
Names & identifiers
- Preferred name
- 1-Acetamidocinnamic acid
- IUPAC
- (E)-2-acetamido-3-phenylprop-2-enoic acid
- English name
- 2-(Acetylamino)-3-phenyl-2-propenoic acid
- Molecular formula
- C11H11NO3
- Molecular weight
- 205.21
Names & synonyms
5469-45-41-Acetamidocinnamic acidEINECS 226-795-6NSC 25333RefChem:227272226-795-62-acetamido-3-phenylacrylic acid64590-80-3alpha-Acetamidocinnamic acid(E)-2-Acetamido-3-phenylacrylic acid2-Propenoic acid, 2-(acetylamino)-3-phenyl-, (2E)-MFCD00188416
Show more names
AC-DHP-OHAC-DHA(2-PHE)-OHAC-2,3-DEHYDRO-PHE-OHα-Acetamidociamic acidACETAMIDOCINNAMIC ACIDLABOTEST-BB LT00645501A-ACETAMIDOCINNAMIC ACIDA-ACETAMINOCINNAMIC ACIDα-Acetamidocinnamic Acid
(E)-2-acetamido-3-phenyl-prop-2-enoic acid(2E)-2-(acetylamino)-3-phenylprop-2-enoic acid(2E)-2-acetamido-3-phenylprop-2-enoic acid2-(acetylamino)-3-phenylacrylic acide-acetylaminocinnamic acidSCHEMBL786716orb1680101NSC25333
Database identifiers
- CAS
5469-45-4- PubChem CID
- 699640
- EC Number
- 226-795-6
- Nikkaji
- J1.052.192K
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Melting point
- 188 · 188-190 °C(lit.)
- Boiling point
- 455.4 · 455.4±45.0 °C(Predicted)
- Density
- 1.32 g/cm3 · 1.32 g/cm3
- storage temp.
- 2 · 2-8°C
- solubility
- 100 mg/mL, · methanol: soluble100mg/mL, clear, yellow-green
- pka
- 3.52 · 3.52±0.10(Predicted)
- form
- Solid
- color
- White
- BRN
- 1912549 · 1912549
- InChIKey
- XODAOBAZOQSFDS-JXMROGBWSA-N
- CAS DataBase Reference
- 5469 · 5469-45-4(CAS DataBase Reference)
- NIST Chemistry Reference
- «alpha»-Acetamidocinnamic acid(5469-45-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P305+P351+P338
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2924297099
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P305+P351+P338
Chemistry & industry
Applications
UsesA protein kinase C inhibitor
Usestest substance for asymmetric hydrogenations
Upstream & downstream products
Upstream raw materials
Suppliers92 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]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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