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CAS 171764-07-1 (S)-2-AMINO-3,3-DIMETHYL-N-2-PYRIDYLBUTYRAMIDE molecular structure lightbox
CAS RN: 171764-07-1

(S)-2-AMINO-3,3-DIMETHYL-N-2-PYRIDYLBUTYRAMIDE

  • Product code: SSC-075600
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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: ＞97%
  • 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 171764-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

171764-07-1 / (2S)-2-amino-3,3-dimethyl-N-pyridin-2-ylbutanamide

Standard CAS: 171764-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171764-07-1
Multi CAS
No
Molecular Formula
C11H17N3O
Molecular Weight
207.270000
Exact Mass
207.137162
SMILES
CC(C)(C)[C@@H](C(=O)NC1=CC=CC=N1)N
InChI
InChI=1S/C11H17N3O/c1-11(2,3)9(12)10(15)14-8-6-4-5-7-13-8/h4-7,9H,12H2,1-3H3,(H,13,14,15)/t9-/m1/s1
InChIKey
ACNZLRUIGXMARU-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.3
TPSA
68.01

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3

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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