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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Food Additives  /  Organic Intermediate  /  Organic Intermediates
3-deoxy- structure
3-deoxy- structure

3-deoxy-

Iupac Name:(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CAS No.:73-22-3
Molecular Weight:204.22518
1. Names and Identifiers
1.1 Name
3-deoxy-
1.2 CAS No.
73-22-3
1.3 CID
6305
1.4 Inchi
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
1.5 InChkey
QIVBCDIJIAJPQS-VIFPVBQESA-N
1.6 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
1.7 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
280-285℃
3.1 Refractive index
-32 ° (C=1, H2O)
3.1 Vapour pressure
2.1X10-9 mm Hg at 25 °C (est)
3.1 Precise Quality
204.09000
3.1 PSA
79.11000
3.1 logP
1.82260
3. Safety and Handling
4.1 Risk Statements
R33;R40
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
YN6130000
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:204.22518g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:204.089877630
  • Monoisotopic Mass:204.089877630
  • Complexity:245
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:79.1
  • Heavy Atom Count:15
  • 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
6. Question & Answer
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