Basic information
- CAS
103188-48-3- Standard SMILES
O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1- InChIKey
VSHUQLRHTJOKTA-XBXARRHUSA-N- Molecular formula
- C17H17NO4
- Average molar mass
- 299.32 g/mol
Overview
N-cis-Caffeoyltyramine is a member of catechols.
Names & identifiers
- Preferred name
- N-Caffeoyltyramine
- IUPAC
- (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
- English name
- N-trans-caffeoyltyramine
- Molecular formula
- C17H17NO4
- Molecular weight
- 299.32
Names & synonyms
n-trans-caffeoyltyraminen-caffeoyltyramine103188-48-3Trans-N-CaffeoyltyramineTypheramide3LZ974DQ9JN-(E)-Caffeoyl-lambda-tyramine(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide(2E)-3-(3,4-Dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-propenamide(E)-3-(3,4-dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamideRefChem:43029N-cis-Caffeoyltyramine
Show more names
N-trans-caffeoyltyramine, 10 mM in DMSON-trans-caffeoyltyramine >=85% (LC/MS-ELSD)2-Propenamide, 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)-
(E)-3-(3,4-Dihydroxyphenyl)-N-(4-hydroxyphenethyl)acrylamide(2e)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-Hydroxyphenyl)ethyl]acrylamide(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamideUNII-3LZ974DQ9JMFCD248493562ew6N-trans caffeoyltyramineN-trans-caffeoyl tyramine
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 215 · 215-217 °C
- Boiling point
- 639.9 · 639.9±55.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO: Soluble
- form
- Solid
- pka
- 9.38 · 9.38±0.10(Predicted)
- color
- White to off-white
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- Cosmetics Ingredients Functions
- BLEACHINGANTIOXIDANTSKIN PROTECTING
- InChI
- 1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
- InChIKey
- VSHUQLRHTJOKTA-XBXARRHUSA-N
Safety & regulation
GHS classification
GHS Classification
Warning
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 1 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesN-trans-caffeoyltyramine can be isolated from the seeds of Annona crassiflora Mart.
Suppliers49 total
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
上海纯优生物科技有限公司18302135232 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
湖北丹鼎医药科技有限公司17701422019 17701422019 · [email protected]
Related reactions
2 records
Compound notes
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