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CAS 1280665-90-8 methyl 7-amino-2,2-dimethyl-2,3-dihydrobenzofuran-4-carboxylate molecular structure lightbox
CAS RN: 1280665-90-8

methyl 7-amino-2,2-dimethyl-2,3-dihydrobenzofuran-4-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1280665-90-8
  • Purity/Analytical Methods: >99.0%
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1280665-90-8 / methyl 7-amino-2,2-dimethyl-3H-1-benzofuran-4-carboxylate

Standard CAS: 1280665-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1280665-90-8
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CC1(CC2=C(C=CC(=C2O1)N)C(=O)OC)C
InChI
InChI=1S/C12H15NO3/c1-12(2)6-8-7(11(14)15-3)4-5-9(13)10(8)16-12/h4-5H,6,13H2,1-3H3
InChIKey
AESBVZJRTJSOII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.6
TPSA
61.55

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-2.81

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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