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CAS 1038388-99-6 1-(benzo[d][1,3]dioxol-5-yl)cyclopropanamine molecular structure lightbox
CAS RN: 1038388-99-6

1-(benzo[d][1,3]dioxol-5-yl)cyclopropanamine

  • Product code: SSC-005445
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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 1038388-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1038388-99-6 / 1-(1,3-benzodioxol-5-yl)cyclopropan-1-amine

1-(BENZO[D][1,3]DIOXOL-5-YL)CYCLOPROPANAMINE | 1-(1,3-Benzodioxol-5-yl)cyclopropanamine | MFCD11186143

Standard CAS: 1038388-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1038388-99-6
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
C1CC1(C2=CC3=C(C=C2)OCO3)N
InChI
InChI=1S/C10H11NO2/c11-10(3-4-10)7-1-2-8-9(5-7)13-6-12-8/h1-2,5H,3-4,6,11H2
InChIKey
SPJVKWJVDVINCV-UHFFFAOYSA-N
Synonyms
1-(BENZO[D][1,3]DIOXOL-5-YL)CYCLOPROPANAMINE 1-(1,3-Benzodioxol-5-yl)cyclopropanamine MFCD11186143 1-(2H-1,3-BENZODIOXOL-5-YL)CYCLOPROPAN-1-AMINE 1-(1,3-benzodioxol-5-yl)cyclopropan-1-amine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.66
TPSA
44.48

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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