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NA structure
NA structure

NA

Iupac Name:3-amino-4-phenylbutanoic acid
CAS No.: 63-91-2
Molecular Weight:165.18900
Modify Date.: 2022-04-16 19:17
1. Names and Identifiers
1.1 Name
NA
1.2 Synonyms

2-Ethoxy-5-(methyls 2-éthoxy-5-(méthyls MFCD22576109 Pyridine, 2-ethoxy-

1.3 CAS No.
63-91-2
1.4 CID
6140
1.5 Molecular Formula
C7H11NO3 (isomer)
1.6 Inchi
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
1.7 InChkey
COLNVLDHVKWLRT-QMMMGPOBSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)O)N
1.9 Isomers Smiles
C1=CC=C(C=C1)C[C@@H](C(=O)O)N
2. Properties
3.1 Density
1.5±0.1 g/cm3 (Predicted)
3.1 Melting point
270-275ºC (dec.)(lit.)
3.1 Refractive index
1.564
3.1 Vapour pressure
1.76X10-8 mm Hg at 25 °C (est)
3.1 Precise Quality
165.07900
3.1 PSA
63.32000
3.1 logP
1.34130
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22; S24/25; S37/39; S45; S36/37/39; S27; S26
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
AY7535000
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: 165.18900g/mol
  • Molecular Formula: C7H11NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 165.078978594
  • Monoisotopic Mass: 165.078978594
  • Complexity: 153
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 63.3
  • Heavy Atom Count: 12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==