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CAS 3770-69-2 1-(3,3-Diethoxypropyl)piperidine molecular structure lightbox
CAS RN: 3770-69-2

1-(3,3-Diethoxypropyl)piperidine

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Batchno.20260501 100mg / 1g Out of stock 5-7 business days Inquiry
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3770-69-2 / 1-(3,3-diethoxypropyl)piperidine

1-(3,3-diethoxypropyl)piperidine | MFCD18848639 | SCHEMBL11195955

Standard CAS: 3770-69-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
3770-69-2
Multi CAS
No
Molecular Formula
C12H25NO2
Molecular Weight
215.330000
Exact Mass
215.188529
SMILES
CCOC(CCN1CCCCC1)OCC
InChI
InChI=1S/C12H25NO2/c1-3-14-12(15-4-2)8-11-13-9-6-5-7-10-13/h12H,3-11H2,1-2H3
InChIKey
JMOIBTMVTGFQCR-UHFFFAOYSA-N
Synonyms
1-(3,3-diethoxypropyl)piperidine MFCD18848639 SCHEMBL11195955 DAA77069 AKOS012939612

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
61.95
TPSA
21.7

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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