(±)-Demethylcoclaurine hydrochloride

C₁₆H₁₈ClNO₃CAS 11041-94-4307.77 g/mol

Open in Covalent MOL file

Phenol Secondary amine

Properties

Molecular formula: C₁₆H₁₈ClNO₃
Molar mass: 307.77 g/mol
Exact mass: 307.0975 Da
logP: 2.65Crippen estimate
Polar surface area: 72.7 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, P501

Identifiers

CAS number

11041-94-4

SMILES

Cl.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1

InChIKey

SWWQQSDRUYSMAR-UHFFFAOYSA-N

InChI

InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H

Weigh it out

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

Names and synonyms

4 names

6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (1:1)
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride, (±)-
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride
Higenamine hydrochloride

Work with (±)-Demethylcoclaurine hydrochloride

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.

Higenamine5843-65-2Free base

Similar compounds

D-(-)-Tetrahydropapaverine hydrochloride54417-53-751 % similar Tetrahydropapaverine hydrochloride6429-04-551 % similar Dobutamine hydrochloride49745-95-148 % similar Ritodrine hydrochloride23239-51-240 % similar N-Methyltyramine hydrochloride13062-76-540 % similar D-Tyrosinol hydrochloride40829-04-738 % similar 4-((2S)-2-Amino-3-hydroxypropyl)phenol hydrochloride87745-27-538 % similar Methyldopamine hydrochloride62-32-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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