CAS RN: 127087-62-1
tert-butyl 3-hydroxy-2-phenylpropylcarbamate
- Product code: SSC-034604
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
127087-62-1 / tert-butyl N-(3-hydroxy-2-phenylpropyl)carbamate
Basic Information
CAS
127087-62-1
Multi CAS
No
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
SMILES
CC(C)(C)OC(=O)NCC(CO)C1=CC=CC=C1
InChI
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-9-12(10-16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)
InChIKey
GVWMKFBBAJMCBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.51
TPSA
58.56
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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