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CAS 1217738-82-3 Boc-6-chloro-D-tryptophan molecular structure lightbox
CAS RN: 1217738-82-3

Boc-6-chloro-D-tryptophan

  • Product code: SSC-024508
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1217738-82-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

1217738-82-3 / (2R)-3-(6-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1217738-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217738-82-3
Multi CAS
No
Molecular Formula
C16H19ClN2O4
Molecular Weight
338.780000
Exact Mass
338.103335
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=C1C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-7-10(17)4-5-11(9)12/h4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKey
QIUZGOVYNVWFFN-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
87.81
TPSA
91.42

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
2.6
Consensus LogP
2.97
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-2.41

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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