2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER - CAS 119004-72-7
Catalog: |
BB043228 |
Product Name: |
2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER |
CAS: |
119004-72-7 |
Synonyms: |
CHEMBRDG-BB 3000482; ART-CHEM-BB B000482; METHYL 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE; AKOS B000482; 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER |
IUPAC Name: | methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
Description: | 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER (CAS# 119004-72-7 ) is a useful research chemical. |
Molecular Weight: | 287.38 |
Molecular Formula: | C16H17NO2S |
Canonical SMILES: | COC(=O)C1=C(SC2=C1CCC(C2)C3=CC=CC=C3)N |
InChI: | InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3 |
InChI Key: | BVXJDKFMMQTUGI-UHFFFAOYSA-N |
Boiling Point: | 472.6 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.248 g/cm3 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 287.09799996 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 287.09799996 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 80.6 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.3 |
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Related Functional Groups
Amines and Anilines
Benzofuran/Benzothiophene
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