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CAS 1545972-24-4 (1-benzyl-3-methylpyrrolidin-3-yl)methanol molecular structure lightbox
CAS RN: 1545972-24-4

(1-benzyl-3-methylpyrrolidin-3-yl)methanol

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250402 50mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1545972-24-4
  • Purity/Analytical Methods: >99.0%
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1545972-24-4 / (1-benzyl-3-methylpyrrolidin-3-yl)methanol

Standard CAS: 1545972-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1545972-24-4
Multi CAS
No
Molecular Formula
C13H19NO
Molecular Weight
205.300000
Exact Mass
205.146664
SMILES
CC1(CCN(C1)CC2=CC=CC=C2)CO
InChI
InChI=1S/C13H19NO/c1-13(11-15)7-8-14(10-13)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3
InChIKey
BNVLZFHAIYJAGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.53
TPSA
23.47

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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