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CAS 887580-70-3 (2-tert-Butoxycarbonylamino-pyridin-4-yl)-acetic acid molecular structure lightbox
CAS RN: 887580-70-3

(2-tert-Butoxycarbonylamino-pyridin-4-yl)-acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS887580-70-3
  • Purity/Analytical Methods: >99.0%
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887580-70-3 / 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetic acid

Standard CAS: 887580-70-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887580-70-3
Multi CAS
Yes
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9-6-8(4-5-13-9)7-10(15)16/h4-6H,7H2,1-3H3,(H,15,16)(H,13,14,17)
InChIKey
MVJBYDMLBQOZFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.43
TPSA
88.52

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.2
Consensus LogP
1.69
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

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

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