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CAS 115115-40-7 (R)-1-(N-benzyloxycarbonylamino)ethylphosphinic acid molecular structure lightbox
CAS RN: 115115-40-7

(R)-1-(N-benzyloxycarbonylamino)ethylphosphinic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINR888558
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115115-40-7 / hydroxy-oxo-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium

(R)-1-(N-benzyloxycarbonylamino)ethylphosphinic acid | MLS004256588 | (R)-1-(N-benzyloxycarbonylamino)ethylphosphinicacid

Standard CAS: 115115-40-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115115-40-7
Multi CAS
Yes
Molecular Formula
C10H13NO4P+
Molecular Weight
242.190000
Exact Mass
242.058220
SMILES
C[C@H](NC(=O)OCC1=CC=CC=C1)[P+](=O)O
InChI
InChI=1S/C10H12NO4P/c1-8(16(13)14)11-10(12)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H-,11,12,13,14)/p+1/t8-/m1/s1
InChIKey
PGNXVZYEXNZDOU-MRVPVSSYSA-O
Synonyms
(R)-1-(N-benzyloxycarbonylamino)ethylphosphinic acid MLS004256588 (R)-1-(N-benzyloxycarbonylamino)ethylphosphinicacid SCHEMBL1764625 SMR003081605

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.05
TPSA
75.63

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
0.9
Consensus LogP
1.55
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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