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Home> Encyclopedia >   /  Pharmaceutical  /  Other Chemicals  /  Others  /  Cosmetic Raw Materials  /  Pharmaceutical Intermediates
YBJQHJQXQPPCGE-UHFFFAOYSA-N structure
YBJQHJQXQPPCGE-UHFFFAOYSA-N structure

YBJQHJQXQPPCGE-UHFFFAOYSA-N

CAS No.:9067-32-7
Molecular Weight:292.36852
1. Names and Identifiers
1.1 Name
YBJQHJQXQPPCGE-UHFFFAOYSA-N
1.2 Synonyms

(3-amino-4-nitro-phenyl)-carbamic acid ethyl ester carbamic acid, n-(3-amino-4-nitrophenyl)-, ethyl ester

1.3 CAS No.
9067-32-7
1.4 Molecular Formula
C17H22N4O2 (isomer)
1.5 Inchi
InChI=1/C28H44N2O23.Na/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43;/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45);/q;+1/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-;/m1./s1
1.6 InChkey
MAKUBRYLFHZREJ-JWBQXVCJSA-M
1.7 Canonical Smiles
[Na+].CC(=O)N[C@@H]1[C@H](O[C@H](CO)[C@@H](O)C1)O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@H]2O
2. Properties
3.1 Melting point
241-247°C
3.1 Precise Quality
799.22300
3.1 PSA
399.71000
3.1 logP
-8.49480
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
MT7250000
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:292.36852g/mol
  • Molecular Formula:C17H22N4O2
  • Exact Mass:292.188589
  • Monoisotopic Mass:292.188589
  • Complexity:250
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:99.4
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:5
  • 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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