CAS
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2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
Catalog Number
ACMA00001157
Category
Amines
Molecular Weight
281.31
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Specification
Hazard Statements
H302-H314
RIDADR
UN 3077 9 / PGIII
Symbol
GHS05
What is the molecular formula of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The molecular formula is C17H15NO3.
What is the molecular weight of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The molecular weight is 281.30 g/mol.
What is the IUPAC name of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The IUPAC name is 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the InChI of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The InChI is InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21).
What is the InChIKey of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The InChIKey is QBBPKILWLZTVIC-UHFFFAOYSA-N.
What is the canonical SMILES of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The canonical SMILES is C1C(N(CC2=CC=CC=C21)C(=O)C3=CC=CC=C3)C(=O)O.
What is the ChEMBL ID of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The ChEMBL ID is CHEMBL1536711.
What is the XLogP3-AA value of 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid?
The XLogP3-AA value is 2.5.
How many hydrogen bond donor counts does 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid have?
It has 3 hydrogen bond acceptor counts.
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