![CAS 631914-55-1 Carbamic acid, [(1S)-2-chloro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/631914-55-1.gif)
CAS RN: 631914-55-1
Carbamic acid, [(1S)-2-chloro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester
- Product code: SSC-172776
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 | Shenzhen | Inquiry |
631914-55-1 / tert-butyl N-[(2S)-1-chloro-1-oxopropan-2-yl]carbamate
Basic Information
CAS
631914-55-1
Multi CAS
No
Molecular Formula
C8H14CLNO3
Molecular Weight
207.650000
Exact Mass
207.066221
InChI
InChI=1S/C8H14ClNO3/c1-5(6(9)11)10-7(12)13-8(2,3)4/h5H,1-4H3,(H,10,12)/t5-/m0/s1
InChIKey
SDBQPOCLUYDXKE-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.69
TPSA
55.4
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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