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CAS 1951441-29-4 TRANS-BENZYL (4-METHYLPYRROLIDIN-3-YL)CARBAMATE HCL molecular structure lightbox
CAS RN: 1951441-29-4

TRANS-BENZYL (4-METHYLPYRROLIDIN-3-YL)CARBAMATE HCL

  • Product code: SSC-092044
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1951441-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1951441-29-4 / benzyl N-[(3S,4R)-4-methylpyrrolidin-3-yl]carbamate;hydrochloride

Standard CAS: 1951441-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951441-29-4
Multi CAS
No
Molecular Formula
C13H19ClN2O2
Molecular Weight
270.750000
Exact Mass
270.113506
SMILES
C[C@@H]1CNC[C@H]1NC(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H18N2O2.ClH/c1-10-7-14-8-12(10)15-13(16)17-9-11-5-3-2-4-6-11;/h2-6,10,12,14H,7-9H2,1H3,(H,15,16);1H/t10-,12-;/m1./s1
InChIKey
BSMSBZLVNPGRCO-MHDYBILJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.83
TPSA
50.36

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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