(-)-cis-2-Benzylaminocyclohexanemethanol - ≥98% , CAS No.71581-93-6

CAS: 71581-93-6 Cat. No.: C153309 Molecular Weight: 219.33 EC Number: 623-138-9

GRADE & PURITY ≥98%

Synonyms

A923393 | Cyclohexanemethanol,2-[(phenylmethyl)amino]-,(1S,2R)- | B1118 | MFCD00151396 | cis-(1S,2R)-(-)-2-(Benzylamino)cyclohexanemethanol | [(1S,2R)-2-(benzylamino)cyclohexyl]methanol | (-)-cis-2-Benzylaminocyclohexanemethanol | cis-(1s,2r)-(-)-2-benzyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A923393 | Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1S, 2R)- | B1118 | MFCD00151396 | cis-(1S, 2R)-(-)-2-(Benzylamino)cyclohexanemethanol | [(1S, 2R)-2-(benzylamino)cyclohexyl]methanol | (-)-cis-2-Benzylaminocyclohexanemethanol | cis-(1s, 2r)-(-)-2-benzyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)CO)NCC2=CC=CC=C2
• IUPAC Name: [(1S,2R)-2-(benzylamino)cyclohexyl]methanol
• InChIKey: BRQFIORUNWWNBM-ZIAGYGMSSA-N
• INCHI: 1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m1/s1
• Isomeric SMILES: C1CC[C@H]([C@H](C1)CO)NCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 219.33
• Reaxy-Rn: 13464967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13464967&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Cyclohexylamines Aralkylamines 1,3-aminoalcohols Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Cyclohexylamine - Aralkylamine - 1,3-aminoalcohol - Secondary amine - Secondary aliphatic amine - Alcohol - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Chemical and Physical Properties

• Specific Rotation[α]: -24° (C=1,MeOH)
• Melt Point(°C): 68 °C
• Molecular Weight: 219.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 219.162 Da
• Monoisotopic Mass: 219.162 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1