CAS 138874-55-2

1 2D Structure

CAS 138874-55-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methanol

2.1.2 InChI

InChI=1S/C8H15NO/c10-6-8-5-9-3-1-7(8)2-4-9/h7-8,10H,1-6H2/t8-/m1/s1

2.1.3 InChI Key

GUAWHSHTXVVCLZ-MRVPVSSYSA-N

2.1.4 Canonical SMILES

C1CN2CCC1C(C2)CO

2.1.5 Isomeric SMILES

C1CN2CCC1[C@H](C2)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 138874-55-2

2. [(3r)-1-azabicyclo[2.2.2]octan-3-yl]methanol

3. Schembl18268167

4. Zinc6658106

5. Ac4100

6. (1alpha,4alpha)-quinuclidine-3alpha-methanol

7. (3r)-3alpha-(hydroxymethyl)-1-azabicyclo[2.2.2]octane

2.3 Create Date

2006-07-30

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅NO
Molecular Weight	141.21 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	141.115364102 g/mol
Monoisotopic Mass	141.115364102 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	118
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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