CAS RN: 1006440-27-2
3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)propanoic acid
- Product code: SSC-001281
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1006440-27-2 / 3-(4-bromo-1-methylpyrazol-3-yl)propanoic acid
3-(4-BROMO-1-METHYL-1H-PYRAZOL-3-YL)PROPANOIC ACID | MFCD06808506 | 3-(4-bromo-1-methylpyrazol-3-yl)propanoic acid
Basic Information
CAS
1006440-27-2
Multi CAS
Yes
Molecular Formula
C7H9BrN2O2
Molecular Weight
233.060000
Exact Mass
231.984740
SMILES
CN1C=C(C(=N1)CCC(=O)O)Br
InChI
InChI=1S/C7H9BrN2O2/c1-10-4-5(8)6(9-10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
LMCHQMQCQBILJW-UHFFFAOYSA-N
Synonyms
3-(4-BROMO-1-METHYL-1H-PYRAZOL-3-YL)PROPANOIC ACID
MFCD06808506
3-(4-bromo-1-methylpyrazol-3-yl)propanoic acid
starbld0043583
DTXSID50599136
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.86
TPSA
55.12
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
0.7
Consensus LogP
0.99
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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