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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediates
2-(3-Azetidinyloxy)-6-bromopyridine hydrochloride structure
2-(3-Azetidinyloxy)-6-bromopyridine hydrochloride structure

2-(3-Azetidinyloxy)-6-bromopyridine hydrochloride

Iupac Name:(2R)-2-aminopentanedioic acid
CAS No.:6893-26-1
Molecular Weight:147.12926
1. Names and Identifiers
1.1 Name
2-(3-Azetidinyloxy)-6-bromopyridine hydrochloride
1.2 Synonyms

3-(3-Bromophenoxy)azetidine HCl

1.3 CAS No.
6893-26-1
1.4 CID
23327
1.5 Molecular Formula
C102H182N24O22 (isomer)
1.6 Inchi
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
1.7 InChkey
WHUUTDBJXJRKMK-GSVOUGTGSA-N
1.8 Canonical Smiles
C(CC(=O)O)C(C(=O)O)N
1.9 Isomers Smiles
C(CC(=O)O)[C@H](C(=O)O)N
2. Properties
3.1 Density
1.02±0.1 g/cm3(Predicted)
3.1 Melting point
200-202℃
3.1 Refractive index
1.4210 (estimate)
3.1 Vapour pressure
2.55E-05mmHg at 25°C
3.1 Precise Quality
147.053162
3.1 PSA
100.62
3.1 logP
-1.43
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:147.12926g/mol
  • Molecular Formula:C102H182N24O22
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:147.05315777
  • Monoisotopic Mass:147.05315777
  • Complexity:145
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:10
  • 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:1
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