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CAS 170791-09-0 Trityl candesartan cilexetil molecular structure lightbox
CAS RN: 170791-09-0

Trityl candesartan cilexetil

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260627 100g In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260216 1g In stock Shanghai, Chengdu Inquiry
Batchno.20260310 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250801 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS170791-09-0
  • Purity/Analytical Methods: >99.0%
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170791-09-0 / 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

Standard CAS: 170791-09-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170791-09-0
Multi CAS
No
Molecular Formula
C52H48N6O6
Molecular Weight
853.000000
Exact Mass
852.363533
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)OC(C)OC(=O)OC9CCCCC9
InChI
InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3
InChIKey
MOHQWFWIPOOTGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
44
Fraction Csp3
0.23
Rotatable bonds
14
H-bond acceptors
12
Molar refractivity
242.62
TPSA
132.48

LogP / Solubility

WLOGP
10.63
MLOGP
9.44
XLogP3
11.9
Consensus LogP
10.66
Log S (ESOL)
-11.41
Class (ESOL)
Insoluble
Log S (Ali)
-14.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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