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CAS 82553-56-8 2,2-DiMethylchroMan-8-carboxylic acid molecular structure lightbox
CAS RN: 82553-56-8

2,2-DiMethylchroMan-8-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82553-56-8
  • Purity/Analytical Methods: >99.0%
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82553-56-8 / 2,2-dimethyl-3,4-dihydrochromene-8-carboxylic acid

Standard CAS: 82553-56-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82553-56-8
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-12(2)7-6-8-4-3-5-9(11(13)14)10(8)15-12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
CNNKZSZUCRDOIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.43
TPSA
46.53

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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