![CAS 2460255-79-0 Carbamic acid, N-[1-(1,1-dimethylethyl)-3-[(1R,3R)-3-hydroxycyclopentyl]-1H-pyrazol-5-yl]-, phenylmethyl ester, rel- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2460255-79-0.gif)
CAS RN: 2460255-79-0
Carbamic acid, N-[1-(1,1-dimethylethyl)-3-[(1R,3R)-3-hydroxycyclopentyl]-1H-pyrazol-5-yl]-, phenylmethyl ester, rel-
- Product code: SSC-119430
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2460255-79-0 / benzyl N-[1-tert-butyl-3-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
Basic Information
CAS
2460255-79-0
Multi CAS
No
Molecular Formula
C20H27N3O3
Molecular Weight
357.400000
Exact Mass
357.205242
SMILES
CC(C)(C)N1C(=CC(=N1)[C@H]2CC[C@@H](C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H27N3O3/c1-20(2,3)23-18(12-17(22-23)15-9-10-16(24)11-15)21-19(25)26-13-14-7-5-4-6-8-14/h4-8,12,15-16,24H,9-11,13H2,1-3H3,(H,21,25)/t15-,16-/m0/s1
InChIKey
XAKMHSGRYJJSDE-HOTGVXAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
100.07
TPSA
76.38
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
2.8
Consensus LogP
3.46
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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
Yes
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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