(S)-(+)-3-Quinuclidinol

C₇H₁₃NOCAS 34583-34-1127.19 g/mol

Open in Covalent MOL file

Alcohol Tertiary amine

Properties

Molecular formula: C₇H₁₃NO
Molar mass: 127.19 g/mol
Exact mass: 127.0997 Da
logP: 0.07Crippen estimate
Polar surface area: 23.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage20% of notifiers
H332 Harmful if inhaled20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

34583-34-1

SMILES

C1CN2CCC1[C@@H](C2)O

InChIKey

IVLICPVPXWEGCA-SSDOTTSWSA-N

InChI

InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2/t7-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Quinuclidinol, (+)-

Work with (S)-(+)-3-Quinuclidinol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-3-Quinuclidinol25333-42-0Enantiomer (+-)-3-Quinuclidinol1619-34-7Stereo not defined 3-Quinuclidinol hydrochloride6238-13-7Salt, stereo not defined (R)-3-Quinuclidinol hydrochloride42437-96-7Salt, enantiomer

Similar compounds

(S)-3-Aminoquinuclidine dihydrochloride119904-90-439 % similar (R)-(+)-3-Aminoquinuclidine dihydrochloride123536-14-139 % similar 1-Azabicyclo[2.2.2]oct-3-ylamine dihydrochloride6530-09-239 % similar 1-Ethyl-3-pyrrolidinol30727-14-134 % similar 1,1′,1′′,1′′′-[[(2-Hydroxypropyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis[2-propanol]17121-34-533 % similar Aceclidine827-61-232 % similar (3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol163439-82-532 % similar Castanospermine79831-76-832 % similar

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

Same formula

tert-Butylacrylamide107-58-4 Cyclohexanecarboxamide1122-56-1 N-Isopropylmethacrylamide13749-61-6 2-Oxa-7-azaspiro[3.5]nonane241820-91-7 1-Aza-2-methoxy-1-cycloheptene2525-16-8 Hexyl isocyanate2525-62-4

Elsewhere

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