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CAS 270062-99-2 FMOC-(S)-2-TETRAHYDROISOQUINOLINE ACETIC ACID molecular structure lightbox
CAS RN: 270062-99-2

FMOC-(S)-2-TETRAHYDROISOQUINOLINE ACETIC ACID

  • Product code: SSC-125551
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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 270062-99-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

270062-99-2 / 2-[(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

Standard CAS: 270062-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
270062-99-2
Multi CAS
No
Molecular Formula
C26H23NO4
Molecular Weight
413.500000
Exact Mass
413.162708
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)CC(=O)O
InChI
InChI=1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1
InChIKey
ZYNHEOMLCMDTDW-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
116.8
TPSA
66.84

LogP / Solubility

WLOGP
4.84
MLOGP
4.28
XLogP3
4.3
Consensus LogP
4.47
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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