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CAS 79099-00-6 TERT-BUTYL 4-(2-AMINOPHENYLAMINO)PIPERIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 79099-00-6

TERT-BUTYL 4-(2-AMINOPHENYLAMINO)PIPERIDINE-1-CARBOXYLATE

  • Product code: SSC-188325
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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 79099-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

79099-00-6 / tert-butyl 4-(2-aminoanilino)piperidine-1-carboxylate

Standard CAS: 79099-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79099-00-6
Multi CAS
No
Molecular Formula
C16H25N3O2
Molecular Weight
291.390000
Exact Mass
291.194677
InChI
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h4-7,12,18H,8-11,17H2,1-3H3
InChIKey
QAMKZPZMTWAMLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.31
TPSA
67.59

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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