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CAS 231616-87-8 Benzenemethanamine, 2,5-dimethoxy-a-methyl-, (aR)- molecular structure lightbox
CAS RN: 231616-87-8

Benzenemethanamine, 2,5-dimethoxy-a-methyl-, (aR)-

  • Product code: SSC-112696
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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 231616-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

231616-87-8 / (1S)-1-(2,5-dimethoxyphenyl)ethanamine

Standard CAS: 231616-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231616-87-8
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
SMILES
C[C@@H](C1=C(C=CC(=C1)OC)OC)N
InChI
InChI=1S/C10H15NO2/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-7H,11H2,1-3H3/t7-/m0/s1
InChIKey
ZWYIVRRLANGKDU-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.15
TPSA
44.48

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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