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CAS 1049752-47-7 3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-PHENYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1049752-47-7

3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-PHENYLAMINE HYDROCHLORIDE

  • Product code: SSC-006739
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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: 0.25g
  • 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 1049752-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

1049752-47-7 / 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]aniline;hydrochloride

3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-PHENYLAMINE; HYDROCHLORIDE | 3-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline hydrochloride | MFCD04967236

Standard CAS: 1049752-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1049752-47-7
Multi CAS
Yes
Molecular Formula
C12H15BrClN3
Molecular Weight
316.620000
Exact Mass
315.013790
SMILES
CC1=C(C(=NN1CC2=CC(=CC=C2)N)C)Br.Cl
InChI
InChI=1S/C12H14BrN3.ClH/c1-8-12(13)9(2)16(15-8)7-10-4-3-5-11(14)6-10;/h3-6H,7,14H2,1-2H3;1H
InChIKey
JMKFQIPVTGWULE-UHFFFAOYSA-N
Synonyms
3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-PHENYLAMINE; HYDROCHLORIDE 3-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline hydrochloride MFCD04967236 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]aniline;hydrochloride 3-(4-bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-phenylamine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.61
TPSA
43.84

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

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