(9S)-Cinchonan-6',9-diol - CAS 70877-75-7
Catalog: |
BB034260 |
Product Name: |
(9S)-Cinchonan-6',9-diol |
CAS: |
70877-75-7 |
Synonyms: |
4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-quinolinol; 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol |
IUPAC Name: | 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol |
Description: | A metabolite of Quinidine. |
Molecular Weight: | 310.39 |
Molecular Formula: | C19H22N2O2 |
Canonical SMILES: | C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O |
InChI: | InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19-/m0/s1 |
InChI Key: | VJFMSYZSFUWQPZ-WXPXUSHHSA-N |
Boiling Point: | 514.6 °C / 760 mmHg |
Melting Point: | 167-175 °C |
Density: | 1.286 g/cm3 |
Storage: | Sealed in dry. Keep cold. |
LogP: | 2.80810 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261 - P305 - P351 - P338 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CA-3037692-A1 | Blood-brain barrier-penetrant dopamine-b-hydroxylase inhibitors | 20160923 |
JP-2019529460-A | Vascular brain barrier permeation agent dopamine-B-hydroxylase inhibitor | 20160923 |
US-2019337950-A1 | Blood-brain barrier-penetrant dopamine-b-hydroxylase inhibitors | 20160923 |
US-2020181148-A1 | Dopamine-b-hydroxylase inhibitors | 20160923 |
US-10975083-B2 | Blood-brain barrier-penetrant dopamine-β-hydroxylase inhibitors | 20160923 |
PMID | Publication Date | Title | Journal |
22907041 | 20121005 | Excited-state proton transfer and ion pair formation in a Cinchona organocatalyst | Physical chemistry chemical physics : PCCP |
20725679 | 20101021 | Excited state proton transfer in the Cinchona alkaloid cupreidine | Physical chemistry chemical physics : PCCP |
19775129 | 20091015 | Invertible enantioselectivity in 6'-deoxy-6'-acylamino-beta-isocupreidine-catalyzed asymmetric aza-Morita-Baylis-Hillman reaction: key role of achiral additive | Organic letters |
Complexity: | 443 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 4 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 310.168127949 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 310.168127949 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 56.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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