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MCULE-8081945742 structure

MCULE-8081945742 structure

MCULE-8081945742

Iupac Name：5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol

CAS No.：62023-90-9

Molecular Weight：266.34

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1. Names and Identifiers

1.1 Name: MCULE-8081945742
1.2 Synonyms: 3-amino-n-{3-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrazine-2-carboxamide MOLPORT-020-162-666 Z1131093084 ZINC69631699

1.3 CAS No.: 62023-90-9

1.4 CID: 72740

1.5 Molecular Formula: C₁₇H₂₀N₆O₂ (isomer)

1.6 Inchi: InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3

1.7 InChkey: XNVMKPYDOHZJLR-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O

1.9 Isomers Smiles: CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O

2. Properties

3.1 Refractive index: 1.67

3.1 Precise Quality: 266.13100

3.1 PSA: 40.46000

3.1 logP: 4.12320

3. 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

4. Computational chemical data

Molecular Weight：266.34g/mol
Molecular Formula：C_₁₇H_₂₀N_₆O_₂
Compound Is Canonicalized：True
XLogP3-AA：4.6
Exact Mass：266.130679813
Monoisotopic Mass：266.130679813
Complexity：366
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：40.5
Heavy Atom Count：20
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

4.Computational chemical data

5.Recommended Suppliers