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CAS 1217697-39-6 Morpholine, 3-(chloroMethyl)-4-(phenylMethyl)-, (3R)- molecular structure lightbox
CAS RN: 1217697-39-6

Morpholine, 3-(chloroMethyl)-4-(phenylMethyl)-, (3R)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217697-39-6
  • Purity/Analytical Methods: >99.0%
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1217697-39-6 / (3R)-4-benzyl-3-(chloromethyl)morpholine

Standard CAS: 1217697-39-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217697-39-6
Multi CAS
No
Molecular Formula
C12H16ClNO
Molecular Weight
225.710000
Exact Mass
225.092042
SMILES
C1COC[C@@H](N1CC2=CC=CC=C2)CCl
InChI
InChI=1S/C12H16ClNO/c13-8-12-10-15-7-6-14(12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1
InChIKey
MSRCVCNYPADFER-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
62.18
TPSA
12.47

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-2.59

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
2

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