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CAS 1007538-66-0 (5-Methyl-1H-pyrazol-4-yl)methanamine molecular structure lightbox
CAS RN: 1007538-66-0

(5-Methyl-1H-pyrazol-4-yl)methanamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260505 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1007538-66-0
  • Purity/Analytical Methods: >99.0%
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1007538-66-0 / (5-methyl-1H-pyrazol-4-yl)methanamine

(3-methyl-1H-pyrazol-4-yl)methanamine | RefChem:400372 | 838-156-4

Standard CAS: 1007538-66-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007538-66-0
Multi CAS
No
Molecular Formula
C5H9N3
Molecular Weight
111.150000
Exact Mass
111.079647
SMILES
CC1=C(C=NN1)CN
InChI
InChI=1S/C5H9N3/c1-4-5(2-6)3-7-8-4/h3H,2,6H2,1H3,(H,7,8)
InChIKey
YPBTTWVBPFEPBE-UHFFFAOYSA-N
Synonyms
(3-methyl-1H-pyrazol-4-yl)methanamine RefChem:400372 838-156-4 (5-methyl-1H-pyrazol-4-yl)methanamine 1H-Pyrazole-4-methanamine, 3-methyl-

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.22
TPSA
54.7

LogP / Solubility

WLOGP
0.18
MLOGP
0.14
XLogP3
-0.5
Consensus LogP
-0.06
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very 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)
-3.27

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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