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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1000802-34-5 / 6-iodo-1,3-benzodioxol-5-amine
6-iodobenzo[d][1,3]dioxol-5-amine | 1000802-34-5 | 6-iodo-1,3-benzodioxol-5-amine
Basic Information
CAS
1000802-34-5
Multi CAS
No
Molecular Formula
C7H6INO2
Molecular Weight
263.030000
Exact Mass
262.944330
SMILES
C1OC2=C(O1)C=C(C(=C2)N)I
InChI
InChI=1S/C7H6INO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,9H2
InChIKey
QJMNGYVZGVGPQH-UHFFFAOYSA-N
Synonyms
6-iodobenzo[d][1,3]dioxol-5-amine
1000802-34-5
6-iodo-1,3-benzodioxol-5-amine
MFCD23728743
1,3-Benzodioxol-5-aMine, 6-iodo-
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.69
TPSA
44.48
LogP / Solubility
WLOGP
1.6
MLOGP
1.42
XLogP3
1.7
Consensus LogP
1.57
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1000802-50-5 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol
- CAS RN: 1000802-50-5
- Product Code: SSC-000371
-
1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester
- CAS RN: 1000802-51-6
- Product Code: SSC-000372
-
1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
- CAS RN: 1000802-52-7
- Product Code: SSC-000373
-
-
-
Hydrazine, [(4-fluorophenyl)Methyl]-, hydrochloride (1:2)
- CAS RN: 1000805-93-5
- Product Code: SSC-000377
![CAS 1000802-50-5 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000802-50-5.gif)
![CAS 1000802-51-6 1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000802-51-6.gif)
![CAS 1000805-93-5 Hydrazine, [(4-fluorophenyl)Methyl]-, hydrochloride (1:2) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000805-93-5.gif)