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MOLPORT-009-767-042 structure
MOLPORT-009-767-042 structure

MOLPORT-009-767-042

Iupac Name:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CAS No.:84371-65-3
Molecular Weight:429.5937
1. Names and Identifiers
1.1 Name
MOLPORT-009-767-042
1.2 Synonyms

1-[(5-chloro-2-pentoxyphenyl)methyl]piperidine 1-{[5-chloro-2-(pentyloxy)phenyl]methyl}piperidine hydrochloride AKOS030514433 c17h27cl2no

1.3 CAS No.
84371-65-3
1.4 CID
55245
1.5 Molecular Formula
C19H20N2O3S (isomer)
1.6 Inchi
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
1.7 InChkey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
1.8 Canonical Smiles
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
1.9 Isomers Smiles
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
2. Properties
3.1 Melting point
195-198°C
3.1 Refractive index
1.623
3.1 Vapour pressure
8.0X10-14 mm Hg at 25 °C /Estimated/
3.1 Precise Quality
429.26700
3.1 PSA
40.54000
3.1 logP
5.40650
3. Safety and Handling
4.1 Symbol
GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R60
4.1 Safety Statements
53-22-36/37/39-45
4.1 Hazard Declaration
H360
4.1 WGK Germany
3
4.1 RTECS
KG2955000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:429.5937g/mol
  • Molecular Formula:C19H20N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:429.266779359
  • Monoisotopic Mass:429.266779359
  • Complexity:921
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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