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Home> Hot Product Listed A   > AKOS009590149
63-91-2 structure

AKOS009590149

Iupac Name:3-amino-4-phenylbutanoic acid
CAS No.:63-91-2
Molecular Weight:165.18900
Molecular Formula:C24H19F2NO3S (isomer)
Names and Identifiers
Synonyms

4-bromo-n-(cyclopropylmethyl)-2-methylaniline ZINC37118260

Inchi
InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChkey
OFVBLKINTLPEGH-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)CC(CC(=O)O)N
Properties
Melting Point
270-275ºC (dec.)(lit.)
Refractive Index
1.564
HS Code
29224995
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22; S24/25; S37/39; S45; S36/37/39; S27; S26
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Kyowa Hakko Europe GmbH 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:165.18900g/mol
  • Molecular Formula:C24H19F2NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:179.095
  • Monoisotopic Mass:179.095
  • Complexity:164
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCI AiDSCAACAAAgAAAIiIEAAIgIIDqAkRGAYAAmkAAIiAeYyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-21-61263399
  • Tel:+86-0592-5567629
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  • Tel:86-571-85829152
  • Fax:86-571-85829153
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