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CAS 210488-52-1 1,3-Benzodioxole-5-methanamine, .alpha.-methyl-, (.alpha.S)- molecular structure lightbox
CAS RN: 210488-52-1

1,3-Benzodioxole-5-methanamine, .alpha.-methyl-, (.alpha.S)-

  • Product code: SSC-100220
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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 210488-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

210488-52-1 / (1S)-1-(1,3-benzodioxol-5-yl)ethanamine

Standard CAS: 210488-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210488-52-1
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
C[C@@H](C1=CC2=C(C=C1)OCO2)N
InChI
InChI=1S/C9H11NO2/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6H,5,10H2,1H3/t6-/m0/s1
InChIKey
ZWBXYAKHFVPCBF-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.17
TPSA
44.48

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.71

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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