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CAS 89521-55-1 3-(Benzyloxy)benzene-1,2-diaMine molecular structure lightbox
CAS RN: 89521-55-1

3-(Benzyloxy)benzene-1,2-diaMine

  • Product code: SSC-201520
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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: 0.25g
  • 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 89521-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

89521-55-1 / 3-phenylmethoxybenzene-1,2-diamine

Standard CAS: 89521-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89521-55-1
Multi CAS
No
Molecular Formula
C13H14N2O
Molecular Weight
214.260000
Exact Mass
214.110613
InChI
InChI=1S/C13H14N2O/c14-11-7-4-8-12(13(11)15)16-9-10-5-2-1-3-6-10/h1-8H,9,14-15H2
InChIKey
NSGSUVJJLZZPPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.04
TPSA
61.27

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.3

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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