8-Bromo-6-chloro-3,4-dihydro-4-methyl-2(1H)-quinazolinethione structure

3D Mol Similar

8-Bromo-6-chloro-3,4-dihydro-4-methyl-2(1H)-quinazolinethione

Iupac Name：(2S)-2,4-diamino-4-oxobutanoic acid;hydrate

CAS No.：5794-13-8

Molecular Weight：150.134

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1. Names and Identifiers

1.1 Name: 8-Bromo-6-chloro-3,4-dihydro-4-methyl-2(1H)-quinazolinethione
1.2 Synonyms: 2(1H)-Quinazolinethione, 8-bromo-6-chloro-3,4-dihydro-4-methyl- 8-Bromo-6-chloro-4-methyl-3,4-dihydro-1H-quinazoline-2-thione

1.3 CAS No.: 5794-13-8

1.4 CID: 170358

1.5 Molecular Formula: C₁₁H₁₅N₃O₂.ClH (isomer)

1.6 Inchi: InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1

1.7 InChkey: RBMGJIZCEWRQES-DKWTVANSSA-N

1.8 Canonical Smiles: C(C(C(=O)O)N)C(=O)N.O

1.9 Isomers Smiles: C([C@@H](C(=O)O)N)C(=O)N.O

2. Properties

3.1 Melting point: 233-235℃

3.1 Refractive index: 31 ° (C=10, HCl)

3.1 Precise Quality: 150.06400

3.1 PSA: 115.64000

3.1 logP: -0.39000

3. Safety and Handling

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Computational chemical data

Molecular Weight：150.134g/mol
Molecular Formula：C_₁₁H_₁₅N_₃O_₂.ClH
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：150.06405680
Monoisotopic Mass：150.06405680
Complexity：134
Rotatable Bond Count：3
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：107
Heavy Atom Count：10
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：2

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