![CAS 1208929-16-1 TERT-BUTYL 1H,2H,3H,4H,5H,6H-PYRROLO[3,4-C]PYRROLE-2-CARBOXYLATE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1208929-16-1.gif)
CAS RN: 1208929-16-1
TERT-BUTYL 1H,2H,3H,4H,5H,6H-PYRROLO[3,4-C]PYRROLE-2-CARBOXYLATE HYDROCHLORIDE
- Product code: SSC-022214
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 | Shanghai | Inquiry |
1208929-16-1 / tert-butyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride | tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo(3,4-c)pyrrole-2-carboxylate hydrochloride | RefChem:892129
Basic Information
CAS
1208929-16-1
Multi CAS
Yes
Molecular Formula
C11H19ClN2O2
Molecular Weight
246.730000
Exact Mass
246.113506
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)CNC2.Cl
InChI
InChI=1S/C11H18N2O2.ClH/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;/h12H,4-7H2,1-3H3;1H
InChIKey
JJRPXOQSXGBENW-UHFFFAOYSA-N
Synonyms
tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride
tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo(3,4-c)pyrrole-2-carboxylate hydrochloride
RefChem:892129
833-265-3
MFCD13196187
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.95
TPSA
41.57
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.56
Consensus LogP
1.5
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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