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CAS 1000698-88-3 tert-Butyl (2-amino-4,5-difluorophenyl)carbamate molecular structure lightbox
CAS RN: 1000698-88-3

tert-Butyl (2-amino-4,5-difluorophenyl)carbamate

  • Product code: SSC-000343
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000698-88-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000698-88-3 / tert-butyl N-(2-amino-4,5-difluorophenyl)carbamate

tert-Butyl (2-amino-4,5-difluorophenyl)carbamate | 1000698-88-3 | (2-Amino-4,5-difluoro-phenyl)-carbamic acid tert-butyl ester

Standard CAS: 1000698-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000698-88-3
Multi CAS
No
Molecular Formula
C11H14F2N2O2
Molecular Weight
244.240000
Exact Mass
244.102334
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1N)F)F
InChI
InChI=1S/C11H14F2N2O2/c1-11(2,3)17-10(16)15-9-5-7(13)6(12)4-8(9)14/h4-5H,14H2,1-3H3,(H,15,16)
InChIKey
NYKTXVPUGXBLOK-UHFFFAOYSA-N
Synonyms
tert-Butyl (2-amino-4,5-difluorophenyl)carbamate 1000698-88-3 (2-Amino-4,5-difluoro-phenyl)-carbamic acid tert-butyl ester MFCD12913719 tert-butyl N-(2-amino-4,5-difluorophenyl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.63
TPSA
64.35

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2
Consensus LogP
2.48
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.16

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
1.5

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