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CAS 1213895-29-4 (3R)-5,7-DIFLUORO-2,3-DIHYDRO-1-BENZOFURAN-3-AMINE molecular structure lightbox
CAS RN: 1213895-29-4

(3R)-5,7-DIFLUORO-2,3-DIHYDRO-1-BENZOFURAN-3-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260219 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1213895-29-4
  • Purity/Analytical Methods: >99.0%
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1213895-29-4 / (3R)-5,7-difluoro-2,3-dihydro-1-benzofuran-3-amine

Standard CAS: 1213895-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213895-29-4
Multi CAS
No
Molecular Formula
C8H7F2NO
Molecular Weight
171.140000
Exact Mass
171.049570
SMILES
C1[C@@H](C2=C(O1)C(=CC(=C2)F)F)N
InChI
InChI=1S/C8H7F2NO/c9-4-1-5-7(11)3-12-8(5)6(10)2-4/h1-2,7H,3,11H2/t7-/m0/s1
InChIKey
GEGMSPAFIBENDA-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.78
TPSA
35.25

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
0.8
Consensus LogP
1.12
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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