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CAS 1147112-66-0 1-Piperidinecarboxylic acid, 3-fluoro-4-hydroxy-, phenylmethyl ester, (3R,4S)- molecular structure lightbox
CAS RN: 1147112-66-0

1-Piperidinecarboxylic acid, 3-fluoro-4-hydroxy-, phenylmethyl ester, (3R,4S)-

  • Product code: SSC-014438
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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 1147112-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1147112-66-0 / benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate

BENZYL 3-FLUORO-4-HYDROXYPIPERIDINE-1-CARBOXYLATE | MFCD12032097 | cis-1-cbz-3-fluoro-4-hydroxypiperidine

Standard CAS: 1147112-66-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1147112-66-0
Multi CAS
Yes
Molecular Formula
C13H16FNO3
Molecular Weight
253.270000
Exact Mass
253.111422
SMILES
C1CN(C[C@H]([C@H]1O)F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12+/m1/s1
InChIKey
RKRKELORNFODMN-NEPJUHHUSA-N
Synonyms
BENZYL 3-FLUORO-4-HYDROXYPIPERIDINE-1-CARBOXYLATE MFCD12032097 cis-1-cbz-3-fluoro-4-hydroxypiperidine trans-1-cbz-3-fluoro-4-hydroxypiperidine rel-(Benzyl (3R,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate)

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.72
TPSA
49.77

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.5
Consensus LogP
1.59
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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