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CAS 1038992-98-1 3-Methylpiperidine-4-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1038992-98-1

3-Methylpiperidine-4-carboxylic acid hydrochloride

  • Product code: SSC-005568
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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 1038992-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1038992-98-1 / 3-methylpiperidine-4-carboxylic acid;hydrochloride

3-methylpiperidine-4-carboxylic acid hydrochloride | RefChem:504320 | 874-771-4

Standard CAS: 1038992-98-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1038992-98-1
Multi CAS
No
Molecular Formula
C7H14ClNO2
Molecular Weight
179.640000
Exact Mass
179.071306
SMILES
CC1CNCCC1C(=O)O.Cl
InChI
InChI=1S/C7H13NO2.ClH/c1-5-4-8-3-2-6(5)7(9)10;/h5-6,8H,2-4H2,1H3,(H,9,10);1H
InChIKey
IFRKXMIEHXHLNL-UHFFFAOYSA-N
Synonyms
3-methylpiperidine-4-carboxylic acid hydrochloride RefChem:504320 874-771-4 3-methylpiperidine-4-carboxylic acid hcl 3-methyl-4-carboxy piperidine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.02
TPSA
49.33

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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