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CAS 1808253-04-4 methyl 6-aminospiro[3.3]heptane-2-carboxylate molecular structure lightbox
CAS RN: 1808253-04-4

methyl 6-aminospiro[3.3]heptane-2-carboxylate

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5 package records0 with current stock1 grade group
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Batchno.20260614 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1808253-04-4
  • Purity/Analytical Methods: >99.0%
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1808253-04-4 / methyl 2-aminospiro[3.3]heptane-6-carboxylate

Standard CAS: 1808253-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1808253-04-4
Multi CAS
No
Molecular Formula
C9H15NO2
Molecular Weight
169.220000
Exact Mass
169.110279
SMILES
COC(=O)C1CC2(C1)CC(C2)N
InChI
InChI=1S/C9H15NO2/c1-12-8(11)6-2-9(3-6)4-7(10)5-9/h6-7H,2-5,10H2,1H3
InChIKey
JBPHEHKXYOVGBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.38
TPSA
52.32

LogP / Solubility

WLOGP
0.68
MLOGP
0.59
XLogP3
0.3
Consensus LogP
0.52
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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