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Z976266418 structure
Z976266418 structure

Z976266418

Iupac Name:(2R)-2-amino-3-hydroxypropanoic acid
CAS No.:312-84-5
Molecular Weight:105.093
1. Names and Identifiers
1.1 Name
Z976266418
1.2 Synonyms

CHEMBL3462679 MCULE-1000526296 MOLPORT-019-675-619 n-{[1-(2,6-difluorophenyl)cyclopentyl]methyl}-2-(n-methylacetamido)acetamide ZINC65625131

1.3 CAS No.
312-84-5
1.4 CID
71077
1.5 Molecular Formula
C17H23N5O2 (isomer)
1.6 Inchi
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
1.7 InChkey
MTCFGRXMJLQNBG-UWTATZPHSA-N
1.8 Canonical Smiles
C(C(C(=O)O)N)O
1.9 Isomers Smiles
C([C@H](C(=O)O)N)O
2. Properties
3.1 Melting point
220℃
3.1 Refractive index
1.4368 (estimate)
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 WGK Germany
3
4.1 RTECS
VT8200000
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:105.093g/mol
  • Molecular Formula:C17H23N5O2
  • 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: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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