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CAS 119378-93-7 BOC-3-(4-THIAZOLYL)-DL-ALANINE molecular structure lightbox
CAS RN: 119378-93-7

BOC-3-(4-THIAZOLYL)-DL-ALANINE

  • Product code: SSC-019925
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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 119378-93-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

119378-93-7 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid

BOC-3-(4-THIAZOLYL)-DL-ALANINE | 2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid | MFCD02929770

Standard CAS: 119378-93-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119378-93-7
Multi CAS
No
Molecular Formula
C11H16N2O4S
Molecular Weight
272.320000
Exact Mass
272.083078
SMILES
CC(C)(C)OC(=O)NC(CC1=CSC=N1)C(=O)O
InChI
InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-8(9(14)15)4-7-5-18-6-12-7/h5-6,8H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
RVXBTZJECMMZSB-UHFFFAOYSA-N
Synonyms
BOC-3-(4-THIAZOLYL)-DL-ALANINE 2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid MFCD02929770 2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-4-yl)propanoic acid 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.61
TPSA
88.52

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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