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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Central Nervous System Agents
Oxamflatin structure
Oxamflatin structure

Oxamflatin

Iupac Name:(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
CAS No.:129938-20-1
Molecular Weight:341.879
1. Names and Identifiers
1.1 Name
Oxamflatin
1.2 Synonyms

2-Penten-4-ynamide, N-hydroxy-5-[3-[(phenylsulfonyl)amino]phenyl]-

1.3 CAS No.
129938-20-1
1.4 CID
71352
1.5 Molecular Formula
C13H12ClNO (isomer)
1.6 Inchi
InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1
1.7 InChkey
IHWDIQRWYNMKFM-BDQAORGHSA-N
1.8 Canonical Smiles
CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl
1.9 Isomers Smiles
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl
2. Properties
3.1 Density
1.040±0.06 g/cm3(Predicted)
3.1 Melting point
175-1790C
3.1 Boiling point
435.5±45.0 °C(Predicted)
3.1 Flash Point
159.1±22.3 °C
3.1 Vapour pressure
1.27E-09mmHg at 25°C
3.1 Precise Quality
341.15500
3.1 PSA
12.47000
3.1 logP
5.71360
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
22-36-50/53
4.1 Safety Statements
36-60-61
4.1 Hazard Declaration
H302; H319; H413
4.1 RIDADR
UN 3077 9 / PGIII
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:341.879g/mol
  • Molecular Formula:C13H12ClNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:341.1546421
  • Monoisotopic Mass:341.1546421
  • Complexity:337
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.5
  • Heavy Atom Count:24
  • 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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