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CAS 1158447-85-8 3-AMinoMethyl-2-Methoxypyridine hydrochloride molecular structure lightbox
CAS RN: 1158447-85-8

3-AMinoMethyl-2-Methoxypyridine hydrochloride

  • Product code: SSC-015583
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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 1158447-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1158447-85-8 / (2-methoxy-3-pyridinyl)methanamine;dihydrochloride

(2-Methoxypyridin-3-yl)methanamine hydrochloride | 3-Aminomethyl-2-methoxypyridine hydrochloride | MFCD23703574

Standard CAS: 1158447-85-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158447-85-8
Multi CAS
Yes
Molecular Formula
C7H12Cl2N2O
Molecular Weight
211.090000
Exact Mass
210.032668
SMILES
COC1=C(C=CC=N1)CN.Cl.Cl
InChI
InChI=1S/C7H10N2O.2ClH/c1-10-7-6(5-8)3-2-4-9-7;;/h2-4H,5,8H2,1H3;2*1H
InChIKey
DWPUKTYKLMMLSY-UHFFFAOYSA-N
Synonyms
(2-Methoxypyridin-3-yl)methanamine hydrochloride 3-Aminomethyl-2-methoxypyridine hydrochloride MFCD23703574 (2-methoxypyridin-3-yl)methanamine;hydrochloride 3-Pyridinemethanamine, 2-methoxy-, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.18
TPSA
48.14

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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