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CAS 1240303-69-8 rac O-Methyl Tolterodine FuMarate molecular structure lightbox
CAS RN: 1240303-69-8

rac O-Methyl Tolterodine FuMarate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1240303-69-8
  • Purity/Analytical Methods: >99.0%
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1240303-69-8 / (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine

Standard CAS: 1240303-69-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1240303-69-8
Multi CAS
No
Molecular Formula
C27H37NO5
Molecular Weight
455.600000
Exact Mass
455.267173
SMILES
CC1=CC(=C(C=C1)OC)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
GRLOWKNORGTWSK-WLHGVMLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
132.02
TPSA
87.07

LogP / Solubility

WLOGP
5.36
MLOGP
4.74
XLogP3
5.36
Consensus LogP
5.15
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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