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CAS 136083-57-3 N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-aspartic Acid molecular structure lightbox
CAS RN: 136083-57-3

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-aspartic Acid

  • Product code: SSC-044718
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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: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 136083-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

136083-57-3 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioic acid

Standard CAS: 136083-57-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
136083-57-3
Multi CAS
No
Molecular Formula
C19H17NO6
Molecular Weight
355.300000
Exact Mass
355.105587
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m1/s1
InChIKey
KSDTXRUIZMTBNV-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
91.88
TPSA
112.93

LogP / Solubility

WLOGP
2.45
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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