2-(Tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
Basic information
- CAS
851784-82-2- Standard SMILES
CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(C(=O)O)c2Cl)C1- InChIKey
JXBQRXIJBFUZMR-UHFFFAOYSA-N- Molecular formula
- C15H17Cl2NO4
- Average molar mass
- 346.2 g/mol
- Monoisotopic mass
- 345.0534634
Names & identifiers
- Preferred name
- 2-(Tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
- IUPAC
- 5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
- English name
- 2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
- Molecular formula
- C15H17Cl2NO4
- Molecular weight
- 346.21
Names & synonyms
851784-82-22-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acidRefChem:462317866-813-52-[(tert-butoxy)carbonyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acidMFCD223706405,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid2-Boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid2-Boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid;DL2LJ2AY8MSCHEMBL4546560AKOS026674290
Show more names
5,7-Dichloro-3,4-dihydro-2,6(1H)-isoquinolinedicarboxylic acid 2-(1,1-dimethylethyl) esterLifitegrastImpurity40Lifitegrast intermediate-(Tert-Butoxycarbonyl-5,7-Dichloro-1,2,3,4-T..5-(2-fluorophenyl)-1H-pyrrole-3-carboxylic acid NBoc2-(Tert-Butoxycarbonyl)-5,7-Dichloro-1,2,3,4-Tetrahydroisoqu...2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolineN-Boc- 5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 468.5 · 468.5±45.0 °C(Predicted)
- Density
- 1.379 · 1.379±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly, Sonicated), Methanol (Slightly)
- pka
- 1.87 · 1.87±0.20(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C15H17Cl2NO4/c1-15(2,3)22-14(21)18-5-4-9-8(7-18)6-10(16)11(12(9)17)13(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
- InChIKey
- JXBQRXIJBFUZMR-UHFFFAOYSA-N
- SMILES
- C1C2=C(C(Cl)=C(C(O)=O)C(Cl)=C2)CCN1C(OC(C)(C)C)=O
- FDA UNII
- 2 LJ2AY8M · DL2LJ2AY8M
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-(Tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (EC: 866-813-5)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Description2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid is a carboxylic acid derivative of tetrahydroisoquinoline with a Boc group and two chlorine atoms attached to the tetrahydroisoquinoline ring. It may exhibit various biological activities, such as anticancer, anti-inflammatory, and anticonvulsant properties, depending on the nature and position of the substituents.
Uses2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid is a reagent in the preparation of N-benzofuranylcarbonyl dichlorotetrahydroisoquinolinylcarbonylmethylsulfonyl L-phenylalanine as LFA-1 inhibitor and polymorph thereof for the treatment of LFA -1 mediated diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
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Compound notes
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