CAS RN: 1018827-45-6
3-(pyrrolidin-3-ylmethyl)pyridine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1018827-45-6
- Purity/Analytical Methods: >99.0%
1018827-45-6 / 3-(pyrrolidin-3-ylmethyl)pyridine
3-((Pyrrolidin-3-yl)methyl)pyridine | 3-[(pyrrolidin-3-yl)methyl]pyridine | RefChem:488950
Basic Information
CAS
1018827-45-6
Multi CAS
No
Molecular Formula
C10H14N2
Molecular Weight
162.230000
Exact Mass
162.115698
SMILES
C1CNCC1CC2=CN=CC=C2
InChI
InChI=1S/C10H14N2/c1-2-9(7-11-4-1)6-10-3-5-12-8-10/h1-2,4,7,10,12H,3,5-6,8H2
InChIKey
KZXRUDMXYZAZKU-UHFFFAOYSA-N
Synonyms
3-((Pyrrolidin-3-yl)methyl)pyridine
3-[(pyrrolidin-3-yl)methyl]pyridine
RefChem:488950
989-848-9
3-(pyrrolidin-3-ylmethyl)pyridine
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.92
TPSA
24.92
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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
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