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CAS 214193-13-2 (1S,3S,5S)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 214193-13-2

(1S,3S,5S)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS214193-13-2
  • Purity/Analytical Methods: >99.0%
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214193-13-2 / (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Standard CAS: 214193-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214193-13-2
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)O
InChI
InChI=1S/C6H9NO2/c8-6(9)5-2-3-1-4(3)7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1
InChIKey
XBEMWFUKTKDJKP-YUPRTTJUSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.07
TPSA
49.33

LogP / Solubility

WLOGP
-0.18
MLOGP
-0.17
XLogP3
-2.3
Consensus LogP
-0.88
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-3.62

Drug-likeness / Medicinal Chemistry

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

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