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CAS 132068-98-5 (R,R)-DUTHALER-HAFNER REAGENT molecular structure lightbox
CAS RN: 132068-98-5

(R,R)-DUTHALER-HAFNER REAGENT

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  • Product code: starshine_CAS132068-98-5
  • Purity/Analytical Methods: >99.0%
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132068-98-5 / cyclopenta-1,3-diene;[(4R,5R)-2,2-dimethyl-5-[oxido(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanolate;titanium(4+);chloride

Standard CAS: 132068-98-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
132068-98-5
Multi CAS
No
Molecular Formula
C36H33ClO4Ti
Molecular Weight
613.000000
Exact Mass
612.154678
SMILES
CC1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])C(C4=CC=CC=C4)(C5=CC=CC=C5)[O-])C.[CH-]1C=CC=C1.[Cl-].[Ti+4]
InChI
InChI=1S/C31H28O4.C5H5.ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-2-4-5-3-1;;/h3-22,27-28H,1-2H3;1-5H;1H;/q-2;-1;;+4/p-1/t27-,28-;;;/m1.../s1
InChIKey
ZNASWHXUMKLPQE-CRMRIEQBSA-M

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
29
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
153.19
TPSA
64.58

LogP / Solubility

WLOGP
2.52
MLOGP
2.27
XLogP3
2.52
Consensus LogP
2.44
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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