chempirical

Higenamine

C16H17NO3CAS 5843-65-2271.32 g/mol

Open in Covalent MOL file
OHNHHOHO
PhenolSecondary amine

Properties

Molecular formula
C16H17NO3
Molar mass
271.32 g/mol
Exact mass
271.1208 Da
Melting point
208–210 °C
logP
2.23Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Identifiers

CAS number
5843-65-2
SMILES
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey
WZRCQWQRFZITDX-UHFFFAOYSA-N
InChI
InChI=1S/C16H17NO3/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

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Names and synonyms

10 names
  • 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-
  • Coclaurine, O-demethyl-, (±)-
  • 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, (±)-
  • 1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol
  • (±)-Norcoclaurine
  • Dl-Demethylcoclaurine
  • (±)-O-Demethylcoclaurine
  • (±)-Demethylcoclaurine
  • (RS)-Norcoclaurine
  • 1-[(4-Hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Work with Higenamine

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

(±)-Demethylcoclaurine hydrochloride11041-94-492 % similar D-(-)-Tetrahydropapaverine hydrochloride54417-53-745 % similar Tetrahydropapaverine hydrochloride6429-04-545 % similar Dobutamine hydrochloride49745-95-142 % similar 5,6-Dihydroxyindoline29539-03-536 % similar N-Methyltyramine370-98-936 % similar L-Tyrosine hydrazide7662-51-335 % similar Ritodrine hydrochloride23239-51-235 % similar

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

Same formula

O-Benzyl-L-tyrosine16652-64-5

Elsewhere

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