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CAS 209899-48-9 TERT-BUTYL 5-AMINO-2-FLUOROBENZYLCARBAMATE molecular structure lightbox
CAS RN: 209899-48-9

TERT-BUTYL 5-AMINO-2-FLUOROBENZYLCARBAMATE

  • Product code: SSC-099809
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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 209899-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

209899-48-9 / tert-butyl N-[(5-amino-2-fluorophenyl)methyl]carbamate

Standard CAS: 209899-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209899-48-9
Multi CAS
No
Molecular Formula
C12H17FN2O2
Molecular Weight
240.270000
Exact Mass
240.127406
SMILES
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)N)F
InChI
InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-7-8-6-9(14)4-5-10(8)13/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKey
YZEYXVMJBDHOQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.89
TPSA
64.35

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
1.8
Consensus LogP
2.13
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.46

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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