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CAS 1250940-01-2 (1S,3S,5S)-2-tert-butoxycarbonyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid molecular structure lightbox
CAS RN: 1250940-01-2

(1S,3S,5S)-2-tert-butoxycarbonyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1250940-01-2
  • Purity/Analytical Methods: >99.0%
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1250940-01-2 / (1S,3S,5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Standard CAS: 1250940-01-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1250940-01-2
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
C[C@]12C[C@H](N([C@H]1C2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7(9(14)15)5-12(4)6-8(12)13/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8-,12+/m0/s1
InChIKey
ITNAYTUVWAOJPY-YVZVNANGSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.63
TPSA
66.84

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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