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CAS 1007521-06-3 CHEMBRDG-BB 4002582 molecular structure lightbox
CAS RN: 1007521-06-3

CHEMBRDG-BB 4002582

  • Product code: SSC-001474
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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 1007521-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1007521-06-3 / N-methyl-1-(5-phenyl-1H-pyrazol-4-yl)methanamine

n-methyl-1-(5-phenyl-1h-pyrazol-4-yl)methanamine | N-methyl-1-(3-phenyl-1H-pyrazol-4-yl)methanamine | N-METHYL-N-[(5-PHENYL-1H-PYRAZOL-4-YL)METHYL]AMINE

Standard CAS: 1007521-06-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007521-06-3
Multi CAS
Yes
Molecular Formula
C11H13N3
Molecular Weight
187.240000
Exact Mass
187.110947
SMILES
CNCC1=C(NN=C1)C2=CC=CC=C2
InChI
InChI=1S/C11H13N3/c1-12-7-10-8-13-14-11(10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,13,14)
InChIKey
KZUVPCGHXREZHJ-UHFFFAOYSA-N
Synonyms
n-methyl-1-(5-phenyl-1h-pyrazol-4-yl)methanamine N-methyl-1-(3-phenyl-1H-pyrazol-4-yl)methanamine N-METHYL-N-[(5-PHENYL-1H-PYRAZOL-4-YL)METHYL]AMINE methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]amine N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.79
TPSA
40.71

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.2
Consensus LogP
1.53
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

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

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