[email protected]
CAS 1246610-75-2 (R)-2-{[6-(3-AMinopiperidin-1-yl)-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl]Methyl}benzonitrile hydrochloride molecular structure lightbox
CAS RN: 1246610-75-2

(R)-2-{[6-(3-AMinopiperidin-1-yl)-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl]Methyl}benzonitrile hydrochloride

  • Product code: SSC-028740
GET A QUOTE
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
Request Bulk Quote

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 1246610-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1246610-75-2 / 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;hydrochloride

Standard CAS: 1246610-75-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1246610-75-2
Multi CAS
No
Molecular Formula
C18H22ClN5O2
Molecular Weight
375.900000
Exact Mass
375.146203
SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.Cl
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
InChIKey
ZSBOMTDTBDDKMP-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.87
TPSA
97.05

LogP / Solubility

WLOGP
0.82
MLOGP
0.74
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us