(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
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Basic information
- CAS
79261-58-8- Standard SMILES
O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1- InChIKey
YWVQGUBCAUFBCP-INIZCTEOSA-N- Molecular formula
- C18H17NO4
- Average molar mass
- 311.3 g/mol
Names & identifiers
- Preferred name
- (3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
- IUPAC
- (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
- English name
- (3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- Molecular formula
- C18H17NO4
- Molecular weight
- 311.33
Names & synonyms
(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic AcidRefChem:401223621-821-679261-58-8Z-Tic-OHMFCD00672545(S)-2-((BENZYLOXY)CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(S)-(+)-2-(Benzyloxycarbonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(S)-N-Cbz-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid(3S)-2-[(benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(3S)-2-phe
Show more names
Cbz-L-Tic-OHZ-L-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACIDZ-[3S]-1,2,3,4-TETRAHYDROISOQUINOLENE-3-CARBOXYLIC ACID2N-Boc-1,2,3,4-tetrahydroisoquinolene-3S-carboxylic acidZ-D-[3S]-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(3S)-2-CBZ-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(S)-(+)-N-Cbz-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(S)-(+)-N-CBZ-1,2,3,4-TERTRAHYDRO ISOQUINOLINE-3-CARBOXYLIC ACID(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylicaci
SCHEMBL3629346SCHEMBL29401156(3S)-2-[benzyloxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(3S)-2-benzyloxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(S)-2-(benzyloxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidAKOS015920142CS-W002660AS-18553
Database identifiers
- CAS
79261-58-8- PubChem CID
- 688307
- EC Number
- 621-821-6
- Nikkaji
- J1.696.058F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Melting point
- 137 · 137-141 °C
- Boiling point
- 451.38 °C · 451.38°C (rough estimate)
- Density
- 1.2626 · 1.2626 (rough estimate)
- refractive index
- 23.5 ° · 23.5 ° (C=2, MeOH)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- pka
- 3.86 · 3.86±0.20(Predicted)
- color
- White to pale yellow
- CAS DataBase Reference
- 79261 · 79261-58-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29334900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid is a reagent in the preparation of antibacterial studies of peptide deformylase inhibitor BB-3497 and its P2’ and P3’ analogs.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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