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CAS 1187929-84-5 (S)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1187929-84-5

(S)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID

  • Product code: SSC-018822
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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
  • 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 1187929-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1187929-84-5 / (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid | DTXSID90373573 | RefChem:289454

Standard CAS: 1187929-84-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187929-84-5
Multi CAS
Yes
Molecular Formula
C10H17NO4S
Molecular Weight
247.310000
Exact Mass
247.087829
SMILES
CC(C)(C)OC(=O)N1CCSC[C@@H]1C(=O)O
InChI
InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKey
CTDIKDIZNAGMFK-SSDOTTSWSA-N
Synonyms
4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid DTXSID90373573 RefChem:289454 DTXCID30324605 4-Boc-Thiomorpholine-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.69
TPSA
66.84

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.29
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

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

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