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CAS 105901-53-9 Guanidine, (4-phenoxyphenyl)- molecular structure lightbox
CAS RN: 105901-53-9

Guanidine, (4-phenoxyphenyl)-

  • Product code: SSC-007554
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 105901-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

105901-53-9 / 2-(4-phenoxyphenyl)guanidine

1-(4-phenoxyphenyl)guanidine | N-(4-phenoxyphenyl)guanidine | Guanidine, (4-phenoxyphenyl)-

Standard CAS: 105901-53-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105901-53-9
Multi CAS
Yes
Molecular Formula
C13H13N3O
Molecular Weight
227.260000
Exact Mass
227.105862
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C13H13N3O/c14-13(15)16-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H4,14,15,16)
InChIKey
VXVZHNGTRYMNIE-UHFFFAOYSA-N
Synonyms
1-(4-phenoxyphenyl)guanidine N-(4-phenoxyphenyl)guanidine Guanidine, (4-phenoxyphenyl)- 2-(4-phenoxyphenyl)guanidine MFCD16653190

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.43
TPSA
73.63

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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
1.5

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