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CAS 85594-02-1 BIS(I-PROPYLCYCLOPENTADIENYL)MANGANESE molecular structure lightbox
CAS RN: 85594-02-1

BIS(I-PROPYLCYCLOPENTADIENYL)MANGANESE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS85594-02-1
  • Purity/Analytical Methods: >99.0%
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85594-02-1 / (2-ethoxy-4-formylphenyl) 3-methylbutanoate

Standard CAS: 85594-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85594-02-1
Multi CAS
Yes
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
InChI
InChI=1S/C14H18O4/c1-4-17-13-8-11(9-15)5-6-12(13)18-14(16)7-10(2)3/h5-6,8-10H,4,7H2,1-3H3
InChIKey
IUZCDTKWWIUFSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
68.09
TPSA
52.6

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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