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 | Beijing | Inquiry |
182076-49-9 / [(2R)-1-benzylpyrrolidin-2-yl]methanol
Basic Information
CAS
182076-49-9
Multi CAS
No
Molecular Formula
C12H17NO
Molecular Weight
191.270000
Exact Mass
191.131014
SMILES
C1C[C@@H](N(C1)CC2=CC=CC=C2)CO
InChI
InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m1/s1
InChIKey
ZAIQBJPTOXDDKA-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.96
TPSA
23.47
LogP / Solubility
WLOGP
1.64
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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