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CAS 40680-68-0 2-(aminomethyl)-5-methylphenol molecular structure lightbox
CAS RN: 40680-68-0

2-(aminomethyl)-5-methylphenol

  • Product code: SSC-149008
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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: 5g
  • 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 40680-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

40680-68-0 / 2-(aminomethyl)-5-methylphenol

Standard CAS: 40680-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40680-68-0
Multi CAS
No
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c1-6-2-3-7(5-9)8(10)4-6/h2-4,10H,5,9H2,1H3
InChIKey
WNSXEDPCKDOJQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.74
TPSA
46.25

LogP / Solubility

WLOGP
1.16
MLOGP
1.01
XLogP3
1.4
Consensus LogP
1.19
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

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