(7-Bromo-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol , CAS No.356780-61-5

CAS: 356780-61-5 Cat. No.: B669252 Molecular Weight: 242.11 PubChem CID: 44287195

Synonyms

(7-Bromo-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol | (7-Bromo-1,2,3,4-tetrahydro-isoquinolin-3-yl)-methanol | 3-Isoquinolinemethanol, 7-bromo-1,2,3,4-tetrahydro- | 7-BROMO-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINEMETHANOL | SXNOASUKXWYZMT-UHFFFAOYSA-N | BDBM501

Storage

Room temperature

Specifications

Synonyms

(7-Bromo-1, 2, 3, 4-tetrahydroisoquinolin-3-yl)methanol | (7-Bromo-1, 2, 3, 4-tetrahydro-isoquinolin-3-yl)-methanol | 3-Isoquinolinemethanol, 7-bromo-1, 2, 3, 4-tetrahydro- | 7-BROMO-1, 2, 3, 4-TETRAHYDRO-3-ISOQUINOLINEMETHANOL | SXNOASUKXWYZMT-UHFFFAOYSA-N | BDBM501

Storage

Room temperature

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: C1C(NCC2=C1C=CC(=C2)Br)CO
• IUPAC Name: (7-bromo-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
• InChIKey: SXNOASUKXWYZMT-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO/c11-9-2-1-7-4-10(6-13)12-5-8(7)3-9/h1-3,10,12-13H,4-6H2
• Isomeric SMILES: C1C(NCC2=C1C=CC(=C2)Br)CO
• PubChem CID: 44287195
• Molecular Weight: 242.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Aralkylamines Benzenoids Aryl bromides 1,2-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Azacycle - Amine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PNMT Tchem Phenylethanolamine N-methyltransferase (1 Activities)

Discover Target: PNMT

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 242.110 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 241.01 Da
• Monoisotopic Mass: 241.01 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1