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CAS 2200003-25-2 rel-(1R,5S,6s)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride molecular structure lightbox
CAS RN: 2200003-25-2

rel-(1R,5S,6s)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

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Batchno.20260427 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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2200003-25-2 / (1S,5R)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

rac-(1R,5S,6R)-3-Azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride | rac-(1R,5S,6R)-3-azabicyclo(3.1.0)hexane-6-carboxylic acid hydrochloride | RefChem:873255

Standard CAS: 2200003-25-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2200003-25-2
Multi CAS
Yes
Molecular Formula
C6H10CLNO2
Molecular Weight
163.600000
Exact Mass
163.040006
SMILES
C1C2C(C2C(=O)O)CN1.Cl
InChI
InChI=1S/C6H9NO2.ClH/c8-6(9)5-3-1-7-2-4(3)5;/h3-5,7H,1-2H2,(H,8,9);1H/t3-,4+,5?;
InChIKey
KDPCJMUQSXUTHG-FLGDEJNQSA-N
Synonyms
rac-(1R,5S,6R)-3-Azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride rac-(1R,5S,6R)-3-azabicyclo(3.1.0)hexane-6-carboxylic acid hydrochloride RefChem:873255 835-502-6 exo-3-Azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.22
TPSA
49.33

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.04
Consensus LogP
-0.04
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
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)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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