CAS RN: 1177559-63-5
(3-bromo-2-fluorophenyl)methanamine hydrochloride
- Product code: SSC-017618
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1177559-63-5 / (3-bromo-2-fluorophenyl)methanamine;hydrochloride
(3-broMo-2-fluorophenyl)MethanaMine hydrochloride | MFCD13194195 | (3-bromo-2-fluorophenyl)methanamine;hydrochloride
Basic Information
CAS
1177559-63-5
Multi CAS
Yes
Molecular Formula
C7H8BrClFN
Molecular Weight
240.500000
Exact Mass
238.951270
SMILES
C1=CC(=C(C(=C1)Br)F)CN.Cl
InChI
InChI=1S/C7H7BrFN.ClH/c8-6-3-1-2-5(4-10)7(6)9;/h1-3H,4,10H2;1H
InChIKey
UESRHZRMSFJHEY-UHFFFAOYSA-N
Synonyms
(3-broMo-2-fluorophenyl)MethanaMine hydrochloride
MFCD13194195
(3-bromo-2-fluorophenyl)methanamine;hydrochloride
(3-Bromo-2-fluorophenyl)methanamine HCl
3-Bromo-2-fluorobenzylamine hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.24
TPSA
26.02
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-2.43
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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