tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

C₁₄H₁₉NO₃CAS 158984-83-9249.31 g/mol

Open in Covalent MOL file

Carbamate Phenol

Properties

Molecular formula: C₁₄H₁₉NO₃
Molar mass: 249.31 g/mol
Exact mass: 249.1365 Da
logP: 2.69Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

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 irritation100% 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

158984-83-9

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)O

InChIKey

IVHHZZKGSYGTKZ-UHFFFAOYSA-N

InChI

InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3

Weigh it out

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

Work with tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

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

1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-074 % similar 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-970 % similar tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-067 % similar tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-563 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-763 % similar N-Boc-5-bromoisoindoline201940-08-158 % similar tert-Butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate949922-62-756 % similar tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate230301-11-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate122860-33-7 (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate135865-78-0 N-Cbz-4-hydroxycyclohexane16801-62-0 Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate39945-51-2 tert-Butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate72155-45-4 (R)-(+)-2-(tert-Butoxycarbonylamino)-3-phenylpropanal77119-85-8

Elsewhere

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