Basic information
- CAS
20776-45-8- Standard SMILES
NCCc1c[nH]c2ccc(OCc3ccccc3)cc12- InChIKey
WKPDXBXNJWWWGQ-UHFFFAOYSA-N- Molecular formula
- C17H18N2O
- Average molar mass
- 266.34 g/mol
- Monoisotopic mass
- 266.1419132
Names & identifiers
- Preferred name
- 5-(Benzyloxy)tryptamine
- IUPAC
- 2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine
- English name
- 2-(5-Benzyloxy-1H-indol-3-yl)-ethylamine
- Molecular formula
- C17H18N2O
- Molecular weight
- 266.34
Names & synonyms
5-Benzyloxytryptamine20776-45-8A83P5GDE4Q5-(Benzyloxy)tryptamineBa-28102-(5-(phenylmethoxy)-1H-indol-3-yl)ethanamine2-[5-(phenylmethoxy)-1H-indol-3-yl]ethanamineRefChem:5314935-BOTM244-024-12-(5-Benzyloxy-1H-indol-3-yl)-ethylamine2-(5-(Benzyloxy)-1H-indol-3-yl)ethanamine
Show more names
5-BTRARECHEM AN KA 1413TIMTEC-BB SBB0030665-Benzyloxytriptamine5-PHENYLMETHOXY TRYPTAMINE5-Benzyloxytryptamine, free base3-(2-AMINOETHYL)-5-BENZYLOXYINDOLE5-Phenylmethoxy-1H-indole-3-ethanamine5-(Phenylmethoxy)-1H-indole-3-ethanamine
1H-Indole-3-ethanamine, 5-(phenylmethoxy)-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amineEINECS 244-024-15-Benzyloxy-3-(2-ethylamino)indole hydrochloride2-[5-(benzyloxy)-1H-indol-3-yl]ethanamineCHEMBL1288652MFCD00037972
Database identifiers
- CAS
20776-45-8、52055-23-9- PubChem CID
- 89576
- DTXSID
DTXSID60942992- ChEMBL
CHEMBL1288652- UNII
- A83P5GDE4Q
- EC Number
- 244-024-1、257-626-4
- Nikkaji
- J225.329A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 291
Experimental & physicochemical properties
Solubility7.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 248 · 248-250 °C
- Boiling point
- 480.5 · 480.5±35.0 °C(Predicted)
- Density
- 1.193 · 1.193±0.06 g/cm3(Predicted)
- pka
- 16.84 · 16.84±0.30(Predicted)
- CAS DataBase Reference
- 20776 · 20776-45-8(CAS DataBase Reference)
- FDA UNII
- 83 P5GDE4Q · A83P5GDE4Q
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
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 (66.7%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers23 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
8 records
Compound notes
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