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CAS 1272755-68-6 (S)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3-hydroxypropanoic acid hydrate molecular structure lightbox
CAS RN: 1272755-68-6

(S)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3-hydroxypropanoic acid hydrate

  • Product code: SSC-034763
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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: 5g, 10g, 25g, 100g
  • 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 1272755-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

1272755-68-6 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate

Standard CAS: 1272755-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272755-68-6
Multi CAS
No
Molecular Formula
C18H19NO6
Molecular Weight
345.300000
Exact Mass
345.121237
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CO)C(=O)O.O
InChI
InChI=1S/C18H17NO5.H2O/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22);1H2/t16-;/m0./s1
InChIKey
RWWKTJDSARSZJL-NTISSMGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
90.33
TPSA
127.36

LogP / Solubility

WLOGP
1.15
MLOGP
1.03
XLogP3
1.15
Consensus LogP
1.11
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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