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CAS 1349700-05-5 (S)-1-Methyl-3-(piperidin-3-yl)urea hydrochloride molecular structure lightbox
CAS RN: 1349700-05-5

(S)-1-Methyl-3-(piperidin-3-yl)urea hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1349700-05-5
  • Purity/Analytical Methods: >99.0%
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1349700-05-5 / 1-methyl-3-[(3S)-piperidin-3-yl]urea;hydrochloride

Standard CAS: 1349700-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1349700-05-5
Multi CAS
No
Molecular Formula
C7H16ClN3O
Molecular Weight
193.670000
Exact Mass
193.098190
SMILES
CNC(=O)N[C@H]1CCCNC1.Cl
InChI
InChI=1S/C7H15N3O.ClH/c1-8-7(11)10-6-3-2-4-9-5-6;/h6,9H,2-5H2,1H3,(H2,8,10,11);1H/t6-;/m0./s1
InChIKey
ROOILQJCWJMERY-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
50.73
TPSA
53.16

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
XLogP3
0.09
Consensus LogP
0.09
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
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)
-3.84

Drug-likeness / Medicinal Chemistry

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

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