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CAS 2173992-30-6 tans-3-azabicyclo[4.1.0]heptane-2-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 2173992-30-6

tans-3-azabicyclo[4.1.0]heptane-2-carboxylic acid hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2173992-30-6
  • Purity/Analytical Methods: >99.0%
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2173992-30-6 / (1S,2R,6S)-3-azabicyclo[4.1.0]heptane-2-carboxylic acid;hydrochloride

Standard CAS: 2173992-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173992-30-6
Multi CAS
No
Molecular Formula
C7H12ClNO2
Molecular Weight
177.630000
Exact Mass
177.055656
SMILES
C1CN[C@H]([C@@H]2[C@H]1C2)C(=O)O.Cl
InChI
InChI=1S/C7H11NO2.ClH/c9-7(10)6-5-3-4(5)1-2-8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4-,5+,6-;/m1./s1
InChIKey
DKXUTVCDDGFMPM-KJESCUSBSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.89
TPSA
49.33

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.46

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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