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 |
1111530-87-0 / 1-pyrimidin-2-yl-2,3-dihydroindole
1-(Pyrimidin-2-yl)indoline | 1H-Indole, 2,3-dihydro-1-(2-pyrimidinyl)- | 1-(2-Pyrimidinyl)indoline
Basic Information
CAS
1111530-87-0
Multi CAS
No
Molecular Formula
C12H11N3
Molecular Weight
197.240000
Exact Mass
197.095297
SMILES
C1CN(C2=CC=CC=C21)C3=NC=CC=N3
InChI
InChI=1S/C12H11N3/c1-2-5-11-10(4-1)6-9-15(11)12-13-7-3-8-14-12/h1-5,7-8H,6,9H2
InChIKey
WXWTXCBQSWGWJG-UHFFFAOYSA-N
Synonyms
1-(Pyrimidin-2-yl)indoline
1H-Indole, 2,3-dihydro-1-(2-pyrimidinyl)-
1-(2-Pyrimidinyl)indoline
N-pyrimidyl indoline
SCHEMBL3239758
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.18
TPSA
29.02
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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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