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5-amino-N'-(benzyloxy)-1-pentofuranosyl-1H-1,2,3-triazole-4-carboximidamide structure
5-amino-N'-(benzyloxy)-1-pentofuranosyl-1H-1,2,3-triazole-4-carboximidamide structure

5-amino-N'-(benzyloxy)-1-pentofuranosyl-1H-1,2,3-triazole-4-carboximidamide

Iupac Name:3-phenylpropanoic acid
CAS No.:501-52-0
Molecular Weight:150.177
1. Names and Identifiers
1.1 Name
5-amino-N'-(benzyloxy)-1-pentofuranosyl-1H-1,2,3-triazole-4-carboximidamide
1.2 Synonyms

5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-phenylmethoxytriazole-4-carboximidamide AC1L5YXA

1.3 CAS No.
501-52-0
1.4 CID
107
1.5 Molecular Formula
C8H15NO (isomer)
1.6 Inchi
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
1.7 InChkey
XMIIGOLPHOKFCH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CCC(=O)O
1.9 Isomers Smiles
C1=CC=C(C=C1)CCC(=O)O
2. Properties
3.1 Melting point
47-50℃
3.1 Refractive index
1.5063 (51 C)
3.1 Vapour pressure
0.00 mmHg
3.1 Precise Quality
150.06800
3.1 PSA
37.30000
3.1 logP
1.70380
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
DA8600000
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:150.177g/mol
  • Molecular Formula:C8H15NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:150.068079557
  • Monoisotopic Mass:150.068079557
  • Complexity:126
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • 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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