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CAS 1000931-04-3 TERT-BUTYL 3-HYDROXY-4-PHENYLPIPERIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1000931-04-3

TERT-BUTYL 3-HYDROXY-4-PHENYLPIPERIDINE-1-CARBOXYLATE

  • Product code: SSC-000399
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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: 0.25g
  • 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 1000931-04-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1000931-04-3 / tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate

1000931-04-3 | tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate | 1-Boc-3-Hydroxy-4-phenylpiperidine

Standard CAS: 1000931-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000931-04-3
Multi CAS
No
Molecular Formula
C16H23NO3
Molecular Weight
277.360000
Exact Mass
277.167794
SMILES
CC(C)(C)OC(=O)N1CCC(C(C1)O)C2=CC=CC=C2
InChI
InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-9-13(14(18)11-17)12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKey
HWNKSGVMOCONJS-UHFFFAOYSA-N
Synonyms
1000931-04-3 tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate 1-Boc-3-Hydroxy-4-phenylpiperidine MFCD08461249 1-Piperidinecarboxylic acid, 3-hydroxy-4-phenyl-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.61
TPSA
49.77

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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