Basic information
- CAS
93316-40-6- Standard SMILES
O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1- InChIKey
QBBPKILWLZTVIC-HNNXBMFYSA-M- Molecular formula
- C17H14NO3-
- Average molar mass
- 280.3 g/mol
- Monoisotopic mass
- 280.09736831
Names & identifiers
- Preferred name
- 2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
- IUPAC
- (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
- English name
- 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
- Molecular formula
- C17H15NO3
- Molecular weight
- 281.31
Names & synonyms
DTXSID909185092-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate(3S)-2-benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylateAKOS BC-2972TIMTEC-BB SBB0122182-(benzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid2-Benzoyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid3-Isoquinolinecarboxylic acid, 2-benzoyl-1,2,3,4-tetrahydro-2-phenylcarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid2-(oxo-phenylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Database identifiers
- CAS
93316-40-6- PubChem CID
- 6948633
- DTXSID
DTXSID90918509
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- -1
- Complexity
- 397
Physicochemical properties
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310+P330-P405-P501
- Hazard Codes
- Xi,T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN2811
- HazardClass
- IRRITANT
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN2811
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 45
- hazard_class
- IRRITANT
- Hazard statements
- H301
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P264-P270-P301+P310+P330-P405-P501
Chemistry & industry
Suppliers5 total
Aladdin Scientific[email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
重庆卡兰医药有限公司[email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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