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
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 | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
100779-91-7 / 1-(3-bromopropyl)pyrrole
1-(3-Bromopropyl)pyrrole | DTXSID00339589 | RefChem:423507
Basic Information
CAS
100779-91-7
Multi CAS
Yes
Molecular Formula
C7H10BrN
Molecular Weight
188.060000
Exact Mass
186.999660
SMILES
C1=CN(C=C1)CCCBr
InChI
InChI=1S/C7H10BrN/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7H2
InChIKey
IXIXPLRTYIMRMC-UHFFFAOYSA-N
Synonyms
1-(3-Bromopropyl)pyrrole
DTXSID00339589
RefChem:423507
DTXCID90290670
678-019-4
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
42.84
TPSA
4.93
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
