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CAS 100896-08-0 3-(9-ANTHRYL)-L-ALANINE molecular structure lightbox
CAS RN: 100896-08-0

3-(9-ANTHRYL)-L-ALANINE

  • Product code: SSC-001629
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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: 1g
  • Available purity: ≥95%
  • 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 100896-08-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

100896-08-0 / (2S)-2-amino-3-anthracen-9-ylpropanoic acid

2-AMINO-3-(9-ANTHRYL)PROPANOIC ACID | NSC666515 | (S)-2-Amino-3-(anthracen-9-yl)propanoic acid

Standard CAS: 100896-08-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100896-08-0
Multi CAS
Yes
Molecular Formula
C17H15NO2
Molecular Weight
265.310000
Exact Mass
265.110279
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C[C@@H](C(=O)O)N
InChI
InChI=1S/C17H15NO2/c18-16(17(19)20)10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10,18H2,(H,19,20)/t16-/m0/s1
InChIKey
MRVJUNXMEDRMRO-INIZCTEOSA-N
Synonyms
2-AMINO-3-(9-ANTHRYL)PROPANOIC ACID NSC666515 (S)-2-Amino-3-(anthracen-9-yl)propanoic acid 2-amino-3-(anthracen-9-yl)propanoic acid 3-(9-anthryl)-dl-alanine

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.77
TPSA
63.32

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
1.1
Consensus LogP
2.22
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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