CAS 525-72-4 (RS)-Salsolinol (HCID 54456)

Substructure search Find similar structures

Basic information

CAS: 525-72-4
Standard SMILES: CC1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-UHFFFAOYSA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Overview

(R)-salsolinol is a 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has R-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate base of a (R)-salsolinol(1+). It is an enantiomer of a (S)-salsolinol.

Names & identifiers

Preferred name: (RS)-Salsolinol
IUPAC: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
English name: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Molecular formula: C10H13NO2
Molecular weight: 179.22

Names & synonyms

525-72-4(RS)-SalsolinolRefChem:10511271-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline(+/-)-SALSOLINOLCHEMBL416732(R)-Salsolinol1-Methyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-51619CO22Q(+)-Salsolinol

Show more names

SasolinolSalsolinol Hbr(R)-1-Methyl-1,2,3,4-tetrahydroisoquinoline1-Methyl-6,7-dihydroxytetrahydroisoquinoline1-Methyl-1,2,3,4-tetrahydro-6,7-isoquinolinediol1,2,3,4-Tetrahydro-6,7-dihydroxy-1-methylisoquinoline[R,(+)]-1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(+/-) Salsolinol(+)-(R)-Salsolinol1,2,3,4-TETRAHYDRO-1-METHYL-6,7-ISOQUINOLINEDIOLUNII-51619CO22QSALSOLINE_met009(R)-(+)-SalsolinolSALSOLIDINE_met006Oprea1_470083

Database identifiers

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 52.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 186

Experimental & physicochemical properties

Physical DescriptionSolid

Collision Cross Section · 2 items

136.78 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

139.7 Å² [M-H]-

Physicochemical properties

Melting point: 181 · 181-183 °C
Boiling point: 362.6 · 362.6±42.0 °C(Predicted)
Density: 1.201 · 1.201
pka: 9.15 · 9.15±0.40(Predicted)
FDA UNII: 51619 CO22Q · 51619CO22Q

Chemistry & industry

Suppliers4 total

海济医药科技（苏州）有限公司18012778619 · [email protected]

上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]

重庆卡兰医药有限公司[email protected]

江苏药泽医药科技有限公司18550739526 · [email protected]

Additional notes · 1 item

DefinitionChEBI: (R)-salsolinol is a 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has R-configuration. It has a role as a rat metabolite and a human urinary metabolite. It is a conjugate base of a (R)-salsolinol(1+). It is an enantiomer of a (S)-salsolinol.