3D Mol Similar

YBJQHJQXQPPCGE-UHFFFAOYSA-N

CAS No.：9067-32-7

Molecular Weight：292.36852

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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

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5. Computational chemical data

Molecular Weight：292.36852g/mol
Molecular Formula：C_₁₇H_₂₂N_₄O_₂
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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