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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Organic Intermediate  /  Others
MOLPORT-009-582-768 structure
MOLPORT-009-582-768 structure

MOLPORT-009-582-768

Iupac Name:2-amino-3-hydroxypropanoic acid
CAS No.:302-84-1
Molecular Weight:105.09258
1. Names and Identifiers
1.1 Name
MOLPORT-009-582-768
1.2 Synonyms

4,6-diamino-2-({[1-(3-fluorophenyl)-1h-pyrazol-3-yl]methyl}sulfanyl)pyridine-3-carbonitrile MCULE-2395394481 Z970285412 ZINC57265350

1.3 CAS No.
302-84-1
1.4 CID
617
1.5 Molecular Formula
C17H25N3O3 (isomer)
1.6 Inchi
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
1.7 InChkey
MTCFGRXMJLQNBG-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(C(=O)O)N)O
1.9 Isomers Smiles
C(C(C(=O)O)N)O
2. Properties
3.1 Melting point
240℃ (dec.)
3.1 Refractive index
1.519
3.1 Precise Quality
105.04300
3.1 PSA
83.55000
3.1 logP
-0.90910
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
VT8100000
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:105.09258g/mol
  • Molecular Formula:C17H25N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:105.042593085
  • Monoisotopic Mass:105.042593085
  • Complexity:72.6
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:83.6
  • Heavy Atom Count:7
  • 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
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