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CAS 104227-87-4 Famciclovir molecular structure lightbox
CAS RN: 104227-87-4

Famciclovir

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10 package records9 with current stock2 grade groups
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  • Product code: ICTF0842
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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104227-87-4 / [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate

famciclovir | Famvir | BRL-42810

Standard CAS: 104227-87-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104227-87-4
Multi CAS
Yes
Molecular Formula
C14H19N5O4
Molecular Weight
321.330000
Exact Mass
321.143704
SMILES
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
InChI
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
InChIKey
GGXKWVWZWMLJEH-UHFFFAOYSA-N
Synonyms
famciclovir Famvir BRL-42810 Famciclovirum BRL 42810

Physical Properties

Melting Point
102-104 °C 102 - 104 °C
Physical Description
Solid
Appearance
White shiny plates from ethyl acetate-hexane
State
Solid
Storage Conditions
Store Famvir at room temperature between 59 deg and 86 °F (15 deg to 30 °C). Store in tight container as defined in the USP-NF. This material should be handled and stored per label instructions to ensure product integrity. Recommended storage temperature: 2 - 8 °C

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
81.11
TPSA
122.22

LogP / Solubility

WLOGP
0.54
MLOGP
0.49
Consensus LogP
0.34
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (25%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (25%): Suspected of causing cancer [Warning Carcinogenicity] H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501

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