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CAS 1212453-90-1 (1S)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1212453-90-1

(1S)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride

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Batchno.20251220 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1212453-90-1
  • Purity/Analytical Methods: >99.0%
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1212453-90-1 / (1S)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid;hydrochloride

(1S)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride | (1S)-2-azabicyclo(2.2.1)heptane-4-carboxylic acid hydrochloride | RefChem:393872

Standard CAS: 1212453-90-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212453-90-1
Multi CAS
Yes
Molecular Formula
C7H12ClNO2
Molecular Weight
177.630000
Exact Mass
177.055656
SMILES
C1CC2(C[C@H]1NC2)C(=O)O.Cl
InChI
InChI=1S/C7H11NO2.ClH/c9-6(10)7-2-1-5(3-7)8-4-7;/h5,8H,1-4H2,(H,9,10);1H/t5-,7?;/m0./s1
InChIKey
XWVAMMMWNZVEAH-SXWDIKBWSA-N
Synonyms
(1S)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride (1S)-2-azabicyclo(2.2.1)heptane-4-carboxylic acid hydrochloride RefChem:393872 817-733-4 MFCD19442676

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
42.96
TPSA
49.33

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
0.63
Consensus LogP
0.61
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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

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