1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
Basic information
- CAS
35186-99-3- Standard SMILES
O=C(O)C1Cc2ccccc2CN1- InChIKey
BWKMGYQJPOAASG-UHFFFAOYSA-N- Molecular formula
- C10H11NO2
- Average molar mass
- 177.2 g/mol
- Monoisotopic mass
- 177.07897859
Overview
used as a substitute for amino acids in synthetic peptides
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
- IUPAC
- 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- English name
- H-Tic-OH
- Molecular formula
- C10H11NO2
- Molecular weight
- 177.2
Names & synonyms
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-13-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidC0KDL86B2LTetrahydro-3-isoquinoline carboxylic acidDTXSID80868286RefChem:71319DTXCID50816411266-580-435186-99-3H-DL-TIC-OH
Show more names
L-TIC(S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(S)-(-)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACIDH-Tic-OHH-L-TIC-OHRARECHEM BK PT 00821,2,3,4-L-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID1,2,3,4-TETRAHYDROISOQUINOLINE-3(S)-CARBOXYLIC ACIDL-1,2,3,4-TETRATHYDROISOQUINOLINE-3-CARBOXYLIC ACID
rac 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acidMFCD00191496EINECS 266-580-4CHEMBL11912STK048492AKOS001025539(R)-(+)-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
Database identifiers
- CAS
35186-99-3、67123-97-1- PubChem CID
- 95489
- DTXSID
DTXSID80868286- ChEMBL
CHEMBL11912- UNII
- C0KDL86B2L
- EC Number
- 266-580-4
- Nikkaji
- J269.380A
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- Hot Water, Basic Water
- form
- Solid
- color
- Off-White
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
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 (50%): 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 2 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 CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
Chemistry & industry
Applications
Uses(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid (Quinapril EP Impurity A) is a Quinapril intermediate.
Related reactions
43 records
Compound notes
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