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CAS 101990-70-9 5-(CHLOROMETHYL)-2-METHOXYPYRIDINE molecular structure lightbox
CAS RN: 101990-70-9

5-(CHLOROMETHYL)-2-METHOXYPYRIDINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101990-70-9
  • Purity/Analytical Methods: >99.0%
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101990-70-9 / 5-(chloromethyl)-2-methoxypyridine

5-(CHLOROMETHYL)-2-METHOXYPYRIDINE | DTXSID70548444 | RefChem:300334

Standard CAS: 101990-70-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101990-70-9
Multi CAS
No
Molecular Formula
C7H8ClNO
Molecular Weight
157.600000
Exact Mass
157.029442
SMILES
COC1=NC=C(C=C1)CCl
InChI
InChI=1S/C7H8ClNO/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,4H2,1H3
InChIKey
YNCJGPOTUFPVTB-UHFFFAOYSA-N
Synonyms
5-(CHLOROMETHYL)-2-METHOXYPYRIDINE DTXSID70548444 RefChem:300334 DTXCID50499228 834-736-6

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.35
TPSA
22.12

LogP / Solubility

WLOGP
1.83
MLOGP
1.6
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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