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CAS 1100598-48-8 BenzeneMethanol, 3-[5-[(1-Methyl-4-piperidinyl)Methoxy]-2-pyriMidinyl]- molecular structure lightbox
CAS RN: 1100598-48-8

BenzeneMethanol, 3-[5-[(1-Methyl-4-piperidinyl)Methoxy]-2-pyriMidinyl]-

  • Product code: SSC-011311
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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 1100598-48-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1100598-48-8 / [3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methanol

(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)phenyl)methanol | [3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methanol | (3-{5-[(1-METHYLPIPERIDIN-4-YL)METHOXY]PYRIMIDIN-2-YL}PHENYL)METHANOL

Standard CAS: 1100598-48-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1100598-48-8
Multi CAS
No
Molecular Formula
C18H23N3O2
Molecular Weight
313.400000
Exact Mass
313.179027
SMILES
CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CO
InChI
InChI=1S/C18H23N3O2/c1-21-7-5-14(6-8-21)13-23-17-10-19-18(20-11-17)16-4-2-3-15(9-16)12-22/h2-4,9-11,14,22H,5-8,12-13H2,1H3
InChIKey
RKSFCTQWIPYSLR-UHFFFAOYSA-N
Synonyms
(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)phenyl)methanol [3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methanol (3-{5-[(1-METHYLPIPERIDIN-4-YL)METHOXY]PYRIMIDIN-2-YL}PHENYL)METHANOL RefChem:399596 873-761-7

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.11
TPSA
58.48

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
1.7
Consensus LogP
2.05
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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