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CAS 1016724-90-5 2-(4-amino-3-methylphenoxy)acetonitrile molecular structure lightbox
CAS RN: 1016724-90-5

2-(4-amino-3-methylphenoxy)acetonitrile

  • Product code: SSC-002540
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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: ＞97%
  • 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 1016724-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1016724-90-5 / 2-(4-amino-3-methylphenoxy)acetonitrile

2-(4-AMINO-3-METHYLPHENOXY)ACETONITRILE | MFCD09808595 | AKOS000155547

Standard CAS: 1016724-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016724-90-5
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
CC1=C(C=CC(=C1)OCC#N)N
InChI
InChI=1S/C9H10N2O/c1-7-6-8(12-5-4-10)2-3-9(7)11/h2-3,6H,5,11H2,1H3
InChIKey
LFSISRLJQVOXAJ-UHFFFAOYSA-N
Synonyms
2-(4-AMINO-3-METHYLPHENOXY)ACETONITRILE MFCD09808595 AKOS000155547 SB76579 BS-52707

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.7
TPSA
59.04

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1
Consensus LogP
1.26
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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