Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 25g, 10g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
5497-76-7 / tert-butyl (2S)-pyrrolidine-2-carboxylate;hydrochloride
Basic Information
CAS
5497-76-7
Multi CAS
Yes
Molecular Formula
C9H18CLNO2
Molecular Weight
207.700000
Exact Mass
207.102607
InChI
InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
InChIKey
IUUYANMOEMBTBV-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.12
TPSA
38.33
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
