Tetrahydroisoquinoline
Properties
- Molecular formula
- C9H11N
- Molar mass
- 133.19 g/mol
- Exact mass
- 133.0891 Da
- Density
- 1.06 g/mL
- Melting point
- below −15 °C
- Boiling point
- 232.5 °C
- logP
- 1.33Crippen estimate
- Polar surface area
- 12.0 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowed69.5% of notifiers
- H310 Fatal in contact with skin69.5% of notifiers
- H314 Causes severe skin burns and eye damage69.5% of notifiers
- H315 Causes skin irritation30.5% of notifiers
- H318 Causes serious eye damage68.8% of notifiers
- H319 Causes serious eye irritation30.5% of notifiers
- H332 Harmful if inhaled69.5% of notifiers
- H335 May cause respiratory irritation29.2% of notifiers
- H371 May cause damage to organs69.5% of notifiers
- H412 Harmful to aquatic life with long lasting effects69.5% of notifiers
Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
91-21-4SMILES
c1ccc2c(c1)CCNC2InChIKey
UWYZHKAOTLEWKK-UHFFFAOYSA-NInChI
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Isoquinoline, 1,2,3,4-tetrahydro-
- 1,2,3,4-Tetrahydroisoquinoline
- 1,2,3,4-Tetrahydro-2-isoquinoline
- 1,2,3,4-Tetrahydro-2-azanaphthalene
- 3,4-Dihydro-1H-isoquinoline
- NSC 15312
- 1,2,3,4-Tetrahydroisoquinline
Work with Tetrahydroisoquinoline
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
Boiling point under vacuumAt any pressure, from its normal boiling point
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.
Similar compounds
2,3,4,5-Tetrahydro-1H-benzo(d)azepine4424-20-875 % similar
Isoindoline496-12-865 % similar
Tetralin119-64-252 % similar
Indane496-11-752 % similar
Benzylphenethylamine3647-71-052 % similar
2,3,4,5-Tetrahydro-1H-1,4-benzodiazepine5946-39-452 % similar
1,2,3,4-Tetrahydroisoquinolin-6-ol14446-24-352 % similar
7-Bromo-1,2,3,4-tetrahydroisoquinoline17680-55-652 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.