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CAS 1138011-17-2 4-(AMINOMETHYL)-PYRIMIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1138011-17-2

4-(AMINOMETHYL)-PYRIMIDINE HYDROCHLORIDE

  • Product code: SSC-013794
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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: ＞97%
  • 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 1138011-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1138011-17-2 / pyrimidin-4-ylmethanamine;hydrochloride

DTXSID70655061 | 1-(Pyrimidin-4-yl)methanamine--hydrogen chloride (1/1) | RefChem:227106

Standard CAS: 1138011-17-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138011-17-2
Multi CAS
Yes
Molecular Formula
C5H8ClN3
Molecular Weight
145.590000
Exact Mass
145.040675
SMILES
C1=CN=CN=C1CN.Cl
InChI
InChI=1S/C5H7N3.ClH/c6-3-5-1-2-7-4-8-5;/h1-2,4H,3,6H2;1H
InChIKey
IHYUPLGHQKJENA-UHFFFAOYSA-N
Synonyms
DTXSID70655061 1-(Pyrimidin-4-yl)methanamine--hydrogen chloride (1/1) RefChem:227106 DTXCID40605811 4-(Aminomethyl)pyrimidine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.17
TPSA
51.8

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
0.36
Consensus LogP
0.34
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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