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CAS 81306-94-7 BOC-D-DAP(Z)-OH DCHA molecular structure lightbox
CAS RN: 81306-94-7

BOC-D-DAP(Z)-OH DCHA

  • Product code: SSC-189819
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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
  • 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 81306-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

81306-94-7 / N-cyclohexylcyclohexanamine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 81306-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81306-94-7
Multi CAS
Yes
Molecular Formula
C28H45N3O6
Molecular Weight
519.700000
Exact Mass
519.330836
InChI
InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t12-;/m1./s1
InChIKey
RPWGTQRQPVPFKR-UTONKHPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
142.3
TPSA
125.99

LogP / Solubility

WLOGP
5.13
MLOGP
4.55
XLogP3
5.13
Consensus LogP
4.94
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5

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