CAS RN: 2397550-95-5
tert-Butyl (3-(5-aminonaphthalen-1-yl)propyl)carbamate
- Product code: SSC-116955
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
- Available purity: >97%
- 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.
2397550-95-5 / tert-butyl N-[3-(5-aminonaphthalen-1-yl)propyl]carbamate
Basic Information
CAS
2397550-95-5
Multi CAS
No
Molecular Formula
C18H24N2O2
Molecular Weight
300.400000
Exact Mass
300.183778
SMILES
CC(C)(C)OC(=O)NCCCC1=C2C=CC=C(C2=CC=C1)N
InChI
InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-12-6-8-13-7-4-10-15-14(13)9-5-11-16(15)19/h4-5,7,9-11H,6,8,12,19H2,1-3H3,(H,20,21)
InChIKey
VNRDWFHYRKEWSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.92
TPSA
64.35
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
3.8
Consensus LogP
3.7
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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