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CAS 18234-46-3 baldrinal molecular structure lightbox
CAS RN: 18234-46-3

baldrinal

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4 package records1 with current stock2 grade groups
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Batchno.20260417 10mg Out of stock Inquiry
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  • Product code: starshine_CAS18234-46-3
  • Purity/Analytical Methods: >99.0%
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18234-46-3 / (7-formylcyclopenta[c]pyran-4-yl)methyl acetate

Standard CAS: 18234-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18234-46-3
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
CC(=O)OCC1=COC=C2C1=CC=C2C=O
InChI
InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
InChIKey
QIUOVIRIFZOCLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.19
TPSA
56.51

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.1
Consensus LogP
1.78
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.45

Drug-likeness / Medicinal Chemistry

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

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