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Phen-2,3,5,6-d4-ol, 4-(ethyl-1,1,2,2,2-d5)- structure
Phen-2,3,5,6-d4-ol, 4-(ethyl-1,1,2,2,2-d5)- structure

Phen-2,3,5,6-d4-ol, 4-(ethyl-1,1,2,2,2-d5)-

Iupac Name:[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
CAS No.:100286-90-6
Molecular Weight:623.147
1. Names and Identifiers
1.1 Name
Phen-2,3,5,6-d4-ol, 4-(ethyl-1,1,2,2,2-d5)-
1.2 Synonyms

p-Ethylphenol-d9

1.3 CAS No.
100286-90-6
1.4 CID
74990
1.5 Molecular Formula
C12H24CuN4O4 (isomer)
1.6 Inchi
InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1
1.7 InChkey
GURKHSYORGJETM-WAQYZQTGSA-N
1.8 Canonical Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
1.9 Isomers Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
2. Properties
3.1 Melting point
250-256℃ (dec.)
3.1 Refractive index
67.7 ° (C=1, H2O)
3.1 Vapour pressure
1.31E-32mmHg at 25°C
3.1 Precise Quality
622.25600
3.1 PSA
114.20000
3.1 logP
4.76890
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
R22
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
DW1060750
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
p-Ethylphenol-d9 is a deuterated form of p-ethylphenol (E925730), a chemical reagent used in the synthesis of 5-HT1A receptor agonists endowed with antinociceptive activity in vivo.
6. Computational chemical data
  • Molecular Weight:623.147g/mol
  • Molecular Formula:C12H24CuN4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:622.2558127
  • Monoisotopic Mass:622.2558127
  • Complexity:1200
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:113
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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