CAS RN: 1429913-43-8
BENZYL (3,3-DIFLUORO-2-HYDROXYPROPYL)CARBAMATE
- Product code: SSC-054302
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, 0.25g, 1g, 5g
- 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.
1429913-43-8 / benzyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
Basic Information
CAS
1429913-43-8
Multi CAS
No
Molecular Formula
C11H13F2NO3
Molecular Weight
245.220000
Exact Mass
245.086350
SMILES
C1=CC=C(C=C1)COC(=O)NCC(C(F)F)O
InChI
InChI=1S/C11H13F2NO3/c12-10(13)9(15)6-14-11(16)17-7-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,14,16)
InChIKey
AQKIHSUGEPUAMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.64
TPSA
58.56
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.7
Consensus LogP
1.53
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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