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CAS 99281-90-0 (S)-BOC-2-AMINO-3-PHENYL-PROPIONITRILE molecular structure lightbox
CAS RN: 99281-90-0

(S)-BOC-2-AMINO-3-PHENYL-PROPIONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251001 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-213068
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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: ≥99%
  • 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 99281-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥99% 0 Out of Stock Shenzhen Inquiry

99281-90-0 / tert-butyl N-[(1S)-1-cyano-2-phenylethyl]carbamate

Standard CAS: 99281-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99281-90-0
Multi CAS
Yes
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
InChI
InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKey
PMCZSKSPRUQIOF-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.92
TPSA
62.12

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.34

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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