3D Mol Similar

T6901039

Iupac Name：(6R)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride

CAS No.: 125572-92-1

Molecular Weight：351.93

Modify Date.: 2021-08-10 18:55

Request For Quotation

1. Names and Identifiers

1.1 Name: T6901039
1.2 Synonyms: 4-bromo-3-cyclopropyl-n-{[4-(dimethylamino)phenyl]methyl}-n-methyl-1h-pyrazole-5-carboxamide MCULE-2755777276 MOLPORT-009-351-036 Z854979078 ZINC58419612

1.3 CAS No.: 125572-92-1

1.4 CID: 56845631

1.5 Molecular Formula: C₂₀H₁₅BrN₄O₃S (isomer)

1.6 Inchi: InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m1./s1

1.7 InChkey: CEXBONHIOKGWNU-PKLMIRHRSA-N

1.8 Canonical Smiles: CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O.Cl

1.9 Isomers Smiles: CCCN(CCC1=CC=CS1)[C@@H]2CCC3=C(C2)C=CC=C3O.Cl

2. Properties

3.1 Precise Quality: 351.14200

3.1 PSA: 51.71000

3.1 logP: 5.06770

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

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4. Computational chemical data

Molecular Weight: 351.93g/mol
Molecular Formula: C_₂₀H_₁₅BrN_₄O_₃S
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 351.1423633
Monoisotopic Mass: 351.1423633
Complexity: 337
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 51.7
Heavy Atom Count: 23
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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