1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

C₁₀H₁₁NO₂CAS 67123-97-1177.20 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₀H₁₁NO₂
Molar mass: 177.20 g/mol
Exact mass: 177.0790 Da
Melting point: 311 °C
logP: 0.79Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

67123-97-1

SMILES

O=C(O)C1Cc2ccccc2CN1

InChIKey

BWKMGYQJPOAASG-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (±)-
DL-3-Carboxy-1,2,3,4-tetrahydroisoquinoline
DL-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
3-Carboxy-1,2,3,4-tetrahydroisoquinoline
NSC 14794

Work with 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-8Defined stereoisomer (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9Defined stereoisomer 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-8Salt

Similar compounds

(3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-768 % similar (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-168 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide112794-29-361 % similar (±)-Indoline-2-carboxylic acid16851-56-261 % similar (±)-Indoline-2-carboxylic acid78348-24-061 % similar (S)-Indoline-2-carboxylic acid79815-20-661 % similar (R)-(+)-Indoline-2-carboxylic acid98167-06-761 % similar 2-Indancarboxylic acid25177-85-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Acetoacetanilide102-01-2 (R)-4-Benzyl-2-oxazolidinone102029-44-7 3,5-Dimethoxyphenylacetonitrile13388-75-5 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one139122-19-3 5,6-Dimethoxyindole14430-23-0 (4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone16251-45-9 2,5-Dimethoxyphenylacetonitrile18086-24-3

Elsewhere

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