CAS RN: 58960-71-7
BOC-TYR(3,5-BR2)-OH
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS58960-71-7
- Purity/Analytical Methods: >99.0%
58960-71-7 / (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
58960-71-7
Multi CAS
Yes
Molecular Formula
C14H17BR2NO5
Molecular Weight
439.100000
Exact Mass
438.945300
InChI
InChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKey
FIKNCGRWSBGBKP-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88
TPSA
95.86
LogP / Solubility
WLOGP
3.44
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.33
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
-
-
-
4-CHLORO-4′-METHOXYBIPHENYL
- CAS RN: 58970-19-7
- Product Code: starshine_CAS58970-19-7
- Purity/Analytical method: >99.0%
