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CAS 1177501-39-1 FelbaMate (hydrate) molecular structure lightbox
CAS RN: 1177501-39-1

FelbaMate (hydrate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1177501-39-1
  • Purity/Analytical Methods: >99.0%
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1177501-39-1 / (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate

Felbamate hydrate | Felbamate (hydrate) | (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate

Standard CAS: 1177501-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1177501-39-1
Multi CAS
Yes
Molecular Formula
C11H16N2O5
Molecular Weight
256.250000
Exact Mass
256.105922
SMILES
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N.O
InChI
InChI=1S/C11H14N2O4.H2O/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15);1H2
InChIKey
SURCBXDHJRINFW-UHFFFAOYSA-N
Synonyms
Felbamate hydrate Felbamate (hydrate) (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate SMR000449307 MLS000758238

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.87
TPSA
136.14

LogP / Solubility

WLOGP
0.14
MLOGP
0.13
XLogP3
0.14
Consensus LogP
0.14
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19

Drug-likeness / Medicinal Chemistry

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

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