CAS RN: 73017-99-9
N-carbobenzoxy-N’-(tert-butoxycarbonyl)diaminomethane
- Product code: SSC-182471
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 | Shanghai | Inquiry |
73017-99-9 / benzyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
Basic Information
CAS
73017-99-9
Multi CAS
No
Molecular Formula
C14H20N2O4
Molecular Weight
280.320000
Exact Mass
280.142307
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(18)16-10-15-12(17)19-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,17)(H,16,18)
InChIKey
KCHSHHHIWNJGDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74
TPSA
76.66
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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