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CAS 150821-03-7 8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran molecular structure lightbox
CAS RN: 150821-03-7

8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250810 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS150821-03-7
  • Purity/Analytical Methods: >99.0%
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150821-03-7 / bis(N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide);hydrate

Standard CAS: 150821-03-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150821-03-7
Multi CAS
No
Molecular Formula
C54H48N10O9
Molecular Weight
981.000000
Exact Mass
980.360573
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O
InChI
InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18;/h2*1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32);1H2
InChIKey
MSXTUBJFNBZPGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
54
Fraction Csp3
0.15
Rotatable bonds
18
H-bond acceptors
14
H-bond donors
4
Molar refractivity
273.47
TPSA
277.5

LogP / Solubility

WLOGP
8.43
MLOGP
7.51
XLogP3
8.43
Consensus LogP
8.12
Log S (ESOL)
-10.59
Class (ESOL)
Insoluble
Log S (Ali)
-13.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

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
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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