1,2,3,4-Tetrahydro-isoquinoline-1-carboxylic acid

C₁₀H₁₁NO₂CAS 41034-52-0177.20 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
logP: 0.96Crippen 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 irritation50% of notifiers
H319 Causes serious eye irritation50% 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

41034-52-0

SMILES

C1CNC(C2=CC=CC=C21)C(=O)O

InChIKey

OXFGRWIKQDSSLY-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

1,2,3,4-Tetrahydroisoquinoline carboxylic acid

Work with 1,2,3,4-Tetrahydro-isoquinoline-1-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

Similar compounds

EDDHA1170-02-162 % similar 1,2,3,4-Tetrahydro-1-naphthoic acid1914-65-458 % similar (+)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid23357-47-358 % similar (-)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid85977-52-258 % similar (1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-557 % similar (+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline118864-75-849 % similar 1-Phenyl-1,2,3,4-tetrahydro-isoquinoline22990-19-849 % similar 1-Methyl-1,2,3,4-tetrahydroisoquinoline4965-09-749 % 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 (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9 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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