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CAS 1272757-81-9 Racemic-(1S,3S,4R,6S)-2-(Tert-Butoxycarbonyl)-6-Fluoro-2-Azabicyclo[2.2.1]Heptane-3-Carboxylic Acid molecular structure lightbox
CAS RN: 1272757-81-9

Racemic-(1S,3S,4R,6S)-2-(Tert-Butoxycarbonyl)-6-Fluoro-2-Azabicyclo[2.2.1]Heptane-3-Carboxylic Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250726 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1272757-81-9
  • Purity/Analytical Methods: >99.0%
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1272757-81-9 / (3S,6S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Standard CAS: 1272757-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272757-81-9
Multi CAS
No
Molecular Formula
C12H18FNO4
Molecular Weight
259.270000
Exact Mass
259.121986
SMILES
CC(C)(C)OC(=O)N1[C@@H](C2C[C@@H](C1C2)F)C(=O)O
InChI
InChI=1S/C12H18FNO4/c1-12(2,3)18-11(17)14-8-5-6(4-7(8)13)9(14)10(15)16/h6-9H,4-5H2,1-3H3,(H,15,16)/t6?,7-,8?,9-/m0/s1
InChIKey
PMCISSGWBZOERM-QKZHKQSRSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.9
TPSA
66.84

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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